[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]methanol

C43H48F6N4O3 — CID 86682431

About [2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]methanol

[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]methanol (PubChem CID 86682431) has the molecular formula C43H48F6N4O3 and a molecular weight of 782.87 g/mol. Its IUPAC name is [2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]methanol.

Molecular Properties

• Compound Name: [2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]methanol
• PubChem CID: 86682431
• Molecular Formula: C43H48F6N4O3
• Molecular Weight: 782.87 g/mol
• Exact Mass: 782.36
• IUPAC Name: [2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]methanol
• SMILES: COc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(CO)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
• InChI: InChI=1S/C43H48F6N4O3/c1-41(2)20-33-36(34(21-41)56-25-26-4-10-32(55-3)11-5-26)35(28-12-16-42(45,46)17-13-28)37(38(44)29-6-8-31(9-7-29)43(47,48)49)39(52-33)30-14-18-53(19-15-30)40-50-22-27(24-54)23-51-40/h4-11,22-23,28,30,34,38,54H,12-21,24-25H2,1-3H3
• InChIKey: QYSNJTMSLNHSMH-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 80.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.87
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]methanol (CID 86682431) is [2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]methanol.

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

The canonical SMILES for [2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]methanol is COc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(CO)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1.

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

The InChIKey is QYSNJTMSLNHSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F6N4O3/c1-41(2)20-33-36(34(21-41)56-25-26-4-10-32(55-3)11-5-26)35(28-12-16-42(45,46)17-13-28)37(38(44)29-6-8-31(9-7-29)43(47,48)49)39(52-33)30-14-18-53(19-15-30)40-50-22-27(24-54)23-51-40/h4-11,22-23,28,30,34,38,54H,12-21,24-25H2,1-3H3.

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

[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]methanol has a molecular weight of 782.87 g/mol, XLogP of 10.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]methanol is sourced from PubChem (CID 86682431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).