(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

C22H22F6N6O2 — CID 70695912

IUPAC(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
SMILESCOc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H22F6N6O2/c1-13-9-33(12-29-13)17-4-3-14(7-19(17)36-2)16-10-34(31-30-16)18-8-15(22(26,27)28)5-6-32(20(18)35)11-21(23,24)25/h3-4,7,9-10,12,15,18H,5-6,8,11H2,1-2H3/t15-,18-/m0/s1
InChIKeyFNGBGXPVVBCEGE-YJBOKZPZSA-N
MW516.45 g/mol
LogP4.35
Rot. Bonds5

About (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

(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 (PubChem CID 70695912) has the molecular formula C22H22F6N6O2 and a molecular weight of 516.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70695912
Molecular FormulaC22H22F6N6O2
Molecular Weight516.45 g/mol
Exact Mass516.17
IUPAC Name(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
SMILESCOc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H22F6N6O2/c1-13-9-33(12-29-13)17-4-3-14(7-19(17)36-2)16-10-34(31-30-16)18-8-15(22(26,27)28)5-6-32(20(18)35)11-21(23,24)25/h3-4,7,9-10,12,15,18H,5-6,8,11H2,1-2H3/t15-,18-/m0/s1
InChIKeyFNGBGXPVVBCEGE-YJBOKZPZSA-N
XLogP4.35
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 54.35
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]-5-phenyl-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 59472872
(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
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
(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
(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
1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one
CID 59472614
(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]-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
(3S)-7-chloro-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 59472606
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)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]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)azepan-2-one?
The InChIKey is FNGBGXPVVBCEGE-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H22F6N6O2/c1-13-9-33(12-29-13)17-4-3-14(7-19(17)36-2)16-10-34(31-30-16)18-8-15(22(26,27)28)5-6-32(20(18)35)11-21(23,24)25/h3-4,7,9-10,12,15,18H,5-6,8,11H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 516.45 g/mol, XLogP of 4.35, 5 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]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)azepan-2-one is sourced from PubChem (CID 70695912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).