2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

C31H42F3N3O2 — CID 157167640

IUPAC2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(C3(O)CC(C)(C)N(CC(F)(F)F)C(C)(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C31H42F3N3O2/c1-20-16-35-26(36-20)25(38)14-22-8-9-23(15-24(22)21-10-12-27(2,3)13-11-21)30(39)17-28(4,5)37(19-31(32,33)34)29(6,7)18-30/h8-10,15-16,39H,11-14,17-19H2,1-7H3,(H,35,36)
InChIKeyKKKHYPXVZVRLCG-UHFFFAOYSA-N
MW545.69 g/mol
LogP7.14
Rot. Bonds6

About 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone

2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (PubChem CID 157167640) has the molecular formula C31H42F3N3O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
PubChem CID157167640
Molecular FormulaC31H42F3N3O2
Molecular Weight545.69 g/mol
Exact Mass545.32
IUPAC Name2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
SMILESCc1cnc(C(=O)Cc2ccc(C3(O)CC(C)(C)N(CC(F)(F)F)C(C)(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C31H42F3N3O2/c1-20-16-35-26(36-20)25(38)14-22-8-9-23(15-24(22)21-10-12-27(2,3)13-11-21)30(39)17-28(4,5)37(19-31(32,33)34)29(6,7)18-30/h8-10,15-16,39H,11-14,17-19H2,1-7H3,(H,35,36)
InChIKeyKKKHYPXVZVRLCG-UHFFFAOYSA-N
XLogP7.14
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone (CID 157167640) is 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is Cc1cnc(C(=O)Cc2ccc(C3(O)CC(C)(C)N(CC(F)(F)F)C(C)(C)C3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
The InChIKey is KKKHYPXVZVRLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N3O2/c1-20-16-35-26(36-20)25(38)14-22-8-9-23(15-24(22)21-10-12-27(2,3)13-11-21)30(39)17-28(4,5)37(19-31(32,33)34)29(6,7)18-30/h8-10,15-16,39H,11-14,17-19H2,1-7H3,(H,35,36).
What are the key properties of 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone?
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone has a molecular weight of 545.69 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 157167640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).