(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one

C27H27F3N6O2 — CID 59472872

IUPAC(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one
SMILESCOc1cc(-c2cn([C@H]3C[C@@H](c4ccccc4)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H27F3N6O2/c1-18-14-35(17-31-18)23-9-8-21(13-25(23)38-2)22-15-36(33-32-22)24-12-20(19-6-4-3-5-7-19)10-11-34(26(24)37)16-27(28,29)30/h3-9,13-15,17,20,24H,10-12,16H2,1-2H3/t20-,24-/m0/s1
InChIKeyWKUIEMLPYVVIBQ-RDPSFJRHSA-N
MW524.55 g/mol
LogP4.96
Rot. Bonds6

About (3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one

(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one (PubChem CID 59472872) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is (3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one
PubChem CID59472872
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one
SMILESCOc1cc(-c2cn([C@H]3C[C@@H](c4ccccc4)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H27F3N6O2/c1-18-14-35(17-31-18)23-9-8-21(13-25(23)38-2)22-15-36(33-32-22)24-12-20(19-6-4-3-5-7-19)10-11-34(26(24)37)16-27(28,29)30/h3-9,13-15,17,20,24H,10-12,16H2,1-2H3/t20-,24-/m0/s1
InChIKeyWKUIEMLPYVVIBQ-RDPSFJRHSA-N
XLogP4.96
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)azepan-2-one
CID 70695912
(3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one
CID 70687533
(5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one
CID 70275556
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 59472585
1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one
CID 59472614
(3S,5S)-5-tert-butyl-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 59472796
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane
CID 59472541
(3S)-6,8-difluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472480
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2-methylprop-2-enyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472613
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 59472500
(3R)-7-fluoro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472563
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one
CID 59472579

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one?
The IUPAC name of (3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one (CID 59472872) is (3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one.
What is the SMILES notation for (3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one?
The canonical SMILES for (3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one is COc1cc(-c2cn([C@H]3C[C@@H](c4ccccc4)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of (3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one?
The InChIKey is WKUIEMLPYVVIBQ-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-18-14-35(17-31-18)23-9-8-21(13-25(23)38-2)22-15-36(33-32-22)24-12-20(19-6-4-3-5-7-19)10-11-34(26(24)37)16-27(28,29)30/h3-9,13-15,17,20,24H,10-12,16H2,1-2H3/t20-,24-/m0/s1.
What are the key properties of (3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one?
(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one has a molecular weight of 524.55 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one is sourced from PubChem (CID 59472872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).