(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

C31H40F3NO — CID 122498147

About (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 122498147) has the molecular formula C31H40F3NO and a molecular weight of 499.66 g/mol. Its IUPAC name is (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

• Compound Name: (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
• PubChem CID: 122498147
• Molecular Formula: C31H40F3NO
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.31
• IUPAC Name: (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
• SMILES: CC1(C)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(C)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1
• InChI: InChI=1S/C31H40F3NO/c1-30(2)17-23-26(24(36)18-30)25(19-9-5-4-6-10-19)27(29(35-23)21-11-7-8-12-21)28(32)20-13-15-22(16-14-20)31(3,33)34/h13-16,19,21,24,28,36H,4-12,17-18H2,1-3H3/t24-,28-/m0/s1
• InChIKey: BOGRSYILMVBACR-CUBQBAPOSA-N
• XLogP: 8.96
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?

The IUPAC name of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 122498147) is (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

What is the SMILES notation for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?

The canonical SMILES for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(C)(F)F)cc3)c(C3CCCCC3)c2[C@@H](O)C1.

What is the InChIKey of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?

The InChIKey is BOGRSYILMVBACR-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H40F3NO/c1-30(2)17-23-26(24(36)18-30)25(19-9-5-4-6-10-19)27(29(35-23)21-11-7-8-12-21)28(32)20-13-15-22(16-14-20)31(3,33)34/h13-16,19,21,24,28,36H,4-12,17-18H2,1-3H3/t24-,28-/m0/s1.

What are the key properties of (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?

(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 499.66 g/mol, XLogP of 8.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 122498147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).