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

C39H47F6N5O2 — CID 56598514

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(N5CCC(O)CC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C39H47F6N5O2/c1-37(2)19-29-32(30(52)20-37)31(23-7-13-38(41,42)14-8-23)33(34(40)24-3-5-26(6-4-24)39(43,44)45)35(48-29)25-9-15-50(16-10-25)36-46-21-27(22-47-36)49-17-11-28(51)12-18-49/h3-6,21-23,25,28,30,34,51-52H,7-20H2,1-2H3/t30-,34-/m0/s1
InChIKeyANOPNZMZDISQDN-NHZFLZHXSA-N
MW731.83 g/mol
LogP8.59
Rot. Bonds6

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598514) has the molecular formula C39H47F6N5O2 and a molecular weight of 731.83 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598514
Molecular FormulaC39H47F6N5O2
Molecular Weight731.83 g/mol
Exact Mass731.36
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(N5CCC(O)CC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C39H47F6N5O2/c1-37(2)19-29-32(30(52)20-37)31(23-7-13-38(41,42)14-8-23)33(34(40)24-3-5-26(6-4-24)39(43,44)45)35(48-29)25-9-15-50(16-10-25)36-46-21-27(22-47-36)49-17-11-28(51)12-18-49/h3-6,21-23,25,28,30,34,51-52H,7-20H2,1-2H3/t30-,34-/m0/s1
InChIKeyANOPNZMZDISQDN-NHZFLZHXSA-N
XLogP8.59
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.83
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 56598514) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncc(N5CCC(O)CC5)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is ANOPNZMZDISQDN-NHZFLZHXSA-N. The full InChI is InChI=1S/C39H47F6N5O2/c1-37(2)19-29-32(30(52)20-37)31(23-7-13-38(41,42)14-8-23)33(34(40)24-3-5-26(6-4-24)39(43,44)45)35(48-29)25-9-15-50(16-10-25)36-46-21-27(22-47-36)49-17-11-28(51)12-18-49/h3-6,21-23,25,28,30,34,51-52H,7-20H2,1-2H3/t30-,34-/m0/s1.
What are the key properties of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 731.83 g/mol, XLogP of 8.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).