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264197-42-4 | 1H-1,2,3-Triazole-5-carboxaldehyde, 4-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-
CAS No: 264197-42-4 Catalog No: AG002T4H MDL No:
Product Description
Catalog Number:
AG002T4H
Chemical Name:
1H-1,2,3-Triazole-5-carboxaldehyde, 4-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-
CAS Number:
264197-42-4
Molecular Formula:
C24H21F7N4O3
Molecular Weight:
546.4374
IUPAC Name:
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-2H-triazole-4-carbaldehyde
InChI:
InChI=1S/C24H21F7N4O3/c1-13(15-8-16(23(26,27)28)10-17(9-15)24(29,30)31)38-22-21(14-2-4-18(25)5-3-14)35(6-7-37-22)11-19-20(12-36)33-34-32-19/h2-5,8-10,12-13,21-22H,6-7,11H2,1H3,(H,32,33,34)/t13-,21+,22-/m1/s1
InChI Key:
CFHGDCSBYXDTCW-BGUDKVOASA-N
SMILES:
O=Cc1[nH]nnc1CN1CCO[C@@H]([C@@H]1c1ccc(cc1)F)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Properties
Complexity:
759
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
546.15g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
546.446g/mol
Monoisotopic Mass:
546.15g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
80.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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