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

C39H48F6N4O2 — CID 56598911

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)CCOc1cnc(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/C39H48F6N4O2/c1-23(2)13-18-51-28-21-46-36(47-22-28)49-16-11-26(12-17-49)35-33(34(40)25-5-7-27(8-6-25)39(43,44)45)31(24-9-14-38(41,42)15-10-24)32-29(48-35)19-37(3,4)20-30(32)50/h5-8,21-24,26,30,34,50H,9-20H2,1-4H3/t30-,34-/m0/s1
InChIKeyBEUGJZDVPMRJAD-NHZFLZHXSA-N
MW718.83 g/mol
LogP10.06
Rot. Bonds9

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylbutoxy)pyrimidin-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-(3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598911) has the molecular formula C39H48F6N4O2 and a molecular weight of 718.83 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylbutoxy)pyrimidin-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-(3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598911
Molecular FormulaC39H48F6N4O2
Molecular Weight718.83 g/mol
Exact Mass718.37
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)CCOc1cnc(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/C39H48F6N4O2/c1-23(2)13-18-51-28-21-46-36(47-22-28)49-16-11-26(12-17-49)35-33(34(40)25-5-7-27(8-6-25)39(43,44)45)31(24-9-14-38(41,42)15-10-24)32-29(48-35)19-37(3,4)20-30(32)50/h5-8,21-24,26,30,34,50H,9-20H2,1-4H3/t30-,34-/m0/s1
InChIKeyBEUGJZDVPMRJAD-NHZFLZHXSA-N
XLogP10.06
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.83
LogP ≤ 510.06
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-(3-methylbutoxy)pyrimidin-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-(3-methylbutoxy)pyrimidin-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-(3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (CID 56598911) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(3-methylbutoxy)pyrimidin-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-(3-methylbutoxy)pyrimidin-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-(3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is CC(C)CCOc1cnc(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-(3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is BEUGJZDVPMRJAD-NHZFLZHXSA-N. The full InChI is InChI=1S/C39H48F6N4O2/c1-23(2)13-18-51-28-21-46-36(47-22-28)49-16-11-26(12-17-49)35-33(34(40)25-5-7-27(8-6-25)39(43,44)45)31(24-9-14-38(41,42)15-10-24)32-29(48-35)19-37(3,4)20-30(32)50/h5-8,21-24,26,30,34,50H,9-20H2,1-4H3/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-(3-methylbutoxy)pyrimidin-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-(3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 718.83 g/mol, XLogP of 10.06, 9 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-(3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).