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

C39H48F6N4O — CID 56598779

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCCCCCc1cnc(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
InChIInChI=1S/C39H48F6N4O/c1-4-5-6-7-24-22-46-36(47-23-24)49-18-14-27(15-19-49)35-33(34(40)26-8-10-28(11-9-26)39(43,44)45)31(25-12-16-38(41,42)17-13-25)32-29(48-35)20-37(2,3)21-30(32)50/h8-11,22-23,25,27,30,34,50H,4-7,12-21H2,1-3H3/t30-,34-/m0/s1
InChIKeyPABUCHWCHXEJOO-NHZFLZHXSA-N
MW702.83 g/mol
LogP10.36
Rot. Bonds9

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

(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598779) has the molecular formula C39H48F6N4O and a molecular weight of 702.83 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598779
Molecular FormulaC39H48F6N4O
Molecular Weight702.83 g/mol
Exact Mass702.37
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCCCCCc1cnc(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
InChIInChI=1S/C39H48F6N4O/c1-4-5-6-7-24-22-46-36(47-23-24)49-18-14-27(15-19-49)35-33(34(40)26-8-10-28(11-9-26)39(43,44)45)31(25-12-16-38(41,42)17-13-25)32-29(48-35)20-37(2,3)21-30(32)50/h8-11,22-23,25,27,30,34,50H,4-7,12-21H2,1-3H3/t30-,34-/m0/s1
InChIKeyPABUCHWCHXEJOO-NHZFLZHXSA-N
XLogP10.36
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (CID 56598779) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-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]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is CCCCCc1cnc(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]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is PABUCHWCHXEJOO-NHZFLZHXSA-N. The full InChI is InChI=1S/C39H48F6N4O/c1-4-5-6-7-24-22-46-36(47-23-24)49-18-14-27(15-19-49)35-33(34(40)26-8-10-28(11-9-26)39(43,44)45)31(25-12-16-38(41,42)17-13-25)32-29(48-35)20-37(2,3)21-30(32)50/h8-11,22-23,25,27,30,34,50H,4-7,12-21H2,1-3H3/t30-,34-/m0/s1.
What are the key properties of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 702.83 g/mol, XLogP of 10.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).