(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

C35H40F6N4O2 — CID 56598252

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598252) has the molecular formula C35H40F6N4O2 and a molecular weight of 662.72 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

• Compound Name: (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
• PubChem CID: 56598252
• Molecular Formula: C35H40F6N4O2
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.31
• IUPAC Name: (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
• SMILES: COc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1
• InChI: InChI=1S/C35H40F6N4O2/c1-33(2)16-25-28(26(46)17-33)27(20-8-12-34(37,38)13-9-20)29(30(36)21-4-6-23(7-5-21)35(39,40)41)31(44-25)22-10-14-45(15-11-22)32-42-18-24(47-3)19-43-32/h4-7,18-20,22,26,30,46H,8-17H2,1-3H3/t26-,30-/m0/s1
• InChIKey: XXNXYWQMKTZYQX-YZNIXAGQSA-N
• XLogP: 8.64
• TPSA: 71.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?

The IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 56598252) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

What is the SMILES notation for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?

The canonical SMILES for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is COc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1.

What is the InChIKey of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?

The InChIKey is XXNXYWQMKTZYQX-YZNIXAGQSA-N. The full InChI is InChI=1S/C35H40F6N4O2/c1-33(2)16-25-28(26(46)17-33)27(20-8-12-34(37,38)13-9-20)29(30(36)21-4-6-23(7-5-21)35(39,40)41)31(44-25)22-10-14-45(15-11-22)32-42-18-24(47-3)19-43-32/h4-7,18-20,22,26,30,46H,8-17H2,1-3H3/t26-,30-/m0/s1.

What are the key properties of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?

(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 662.72 g/mol, XLogP of 8.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).