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

C35H40F6N4O2 — CID 56598909

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(hydroxymethyl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(CO)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C35H40F6N4O2/c1-33(2)15-25-28(26(47)16-33)27(21-7-11-34(37,38)12-8-21)29(30(36)22-3-5-24(6-4-22)35(39,40)41)31(44-25)23-9-13-45(14-10-23)32-42-17-20(19-46)18-43-32/h3-6,17-18,21,23,26,30,46-47H,7-16,19H2,1-2H3/t26-,30-/m0/s1
InChIKeySPTLJLBTCVPAPI-YZNIXAGQSA-N
MW662.72 g/mol
LogP8.12
Rot. Bonds6

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(hydroxymethyl)pyrimidin-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-(hydroxymethyl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598909) 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-(hydroxymethyl)pyrimidin-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-(hydroxymethyl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598909
Molecular FormulaC35H40F6N4O2
Molecular Weight662.72 g/mol
Exact Mass662.31
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(hydroxymethyl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(CO)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C35H40F6N4O2/c1-33(2)15-25-28(26(47)16-33)27(21-7-11-34(37,38)12-8-21)29(30(36)22-3-5-24(6-4-22)35(39,40)41)31(44-25)23-9-13-45(14-10-23)32-42-17-20(19-46)18-43-32/h3-6,17-18,21,23,26,30,46-47H,7-16,19H2,1-2H3/t26-,30-/m0/s1
InChIKeySPTLJLBTCVPAPI-YZNIXAGQSA-N
XLogP8.12
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.72
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(hydroxymethyl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-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]-2-[1-[5-(hydroxymethyl)pyrimidin-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-(hydroxymethyl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 56598909) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(hydroxymethyl)pyrimidin-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-(hydroxymethyl)pyrimidin-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-(hydroxymethyl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncc(CO)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]-2-[1-[5-(hydroxymethyl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is SPTLJLBTCVPAPI-YZNIXAGQSA-N. The full InChI is InChI=1S/C35H40F6N4O2/c1-33(2)15-25-28(26(47)16-33)27(21-7-11-34(37,38)12-8-21)29(30(36)22-3-5-24(6-4-22)35(39,40)41)31(44-25)23-9-13-45(14-10-23)32-42-17-20(19-46)18-43-32/h3-6,17-18,21,23,26,30,46-47H,7-16,19H2,1-2H3/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-(hydroxymethyl)pyrimidin-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-(hydroxymethyl)pyrimidin-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 8.12, 6 rotatable bonds, 2 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-(hydroxymethyl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).