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

C39H47F6N5O — CID 56598387

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(N5CCCCC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C39H47F6N5O/c1-37(2)20-29-32(30(51)21-37)31(24-10-14-38(41,42)15-11-24)33(34(40)25-6-8-27(9-7-25)39(43,44)45)35(48-29)26-12-18-50(19-13-26)36-46-22-28(23-47-36)49-16-4-3-5-17-49/h6-9,22-24,26,30,34,51H,3-5,10-21H2,1-2H3/t30-,34-/m0/s1
InChIKeyCLXANZOEKNNINY-NHZFLZHXSA-N
MW715.83 g/mol
LogP9.62
Rot. Bonds6

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-piperidin-1-ylpyrimidin-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-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598387) has the molecular formula C39H47F6N5O and a molecular weight of 715.83 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-piperidin-1-ylpyrimidin-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-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598387
Molecular FormulaC39H47F6N5O
Molecular Weight715.83 g/mol
Exact Mass715.37
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(N5CCCCC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C39H47F6N5O/c1-37(2)20-29-32(30(51)21-37)31(24-10-14-38(41,42)15-11-24)33(34(40)25-6-8-27(9-7-25)39(43,44)45)35(48-29)26-12-18-50(19-13-26)36-46-22-28(23-47-36)49-16-4-3-5-17-49/h6-9,22-24,26,30,34,51H,3-5,10-21H2,1-2H3/t30-,34-/m0/s1
InChIKeyCLXANZOEKNNINY-NHZFLZHXSA-N
XLogP9.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.83
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-piperidin-1-ylpyrimidin-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-piperidin-1-ylpyrimidin-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-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (CID 56598387) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-piperidin-1-ylpyrimidin-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-piperidin-1-ylpyrimidin-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-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncc(N5CCCCC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1.
What is the InChIKey of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-(5-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is CLXANZOEKNNINY-NHZFLZHXSA-N. The full InChI is InChI=1S/C39H47F6N5O/c1-37(2)20-29-32(30(51)21-37)31(24-10-14-38(41,42)15-11-24)33(34(40)25-6-8-27(9-7-25)39(43,44)45)35(48-29)26-12-18-50(19-13-26)36-46-22-28(23-47-36)49-16-4-3-5-17-49/h6-9,22-24,26,30,34,51H,3-5,10-21H2,1-2H3/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-piperidin-1-ylpyrimidin-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-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 715.83 g/mol, XLogP of 9.62, 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]-7,7-dimethyl-2-[1-(5-piperidin-1-ylpyrimidin-2-yl)piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).