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

C36H42F6N4O2 — CID 56598647

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCCOc1cnc(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/C36H42F6N4O2/c1-4-48-25-19-43-33(44-20-25)46-15-11-23(12-16-46)32-30(31(37)22-5-7-24(8-6-22)36(40,41)42)28(21-9-13-35(38,39)14-10-21)29-26(45-32)17-34(2,3)18-27(29)47/h5-8,19-21,23,27,31,47H,4,9-18H2,1-3H3/t27-,31-/m0/s1
InChIKeySVEYXTMHBZHHTG-DHIFEGFHSA-N
MW676.75 g/mol
LogP9.03
Rot. Bonds7

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

(5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598647) has the molecular formula C36H42F6N4O2 and a molecular weight of 676.75 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598647
Molecular FormulaC36H42F6N4O2
Molecular Weight676.75 g/mol
Exact Mass676.32
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCCOc1cnc(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/C36H42F6N4O2/c1-4-48-25-19-43-33(44-20-25)46-15-11-23(12-16-46)32-30(31(37)22-5-7-24(8-6-22)36(40,41)42)28(21-9-13-35(38,39)14-10-21)29-26(45-32)17-34(2,3)18-27(29)47/h5-8,19-21,23,27,31,47H,4,9-18H2,1-3H3/t27-,31-/m0/s1
InChIKeySVEYXTMHBZHHTG-DHIFEGFHSA-N
XLogP9.03
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.75
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 56598647) is (5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is 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)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is SVEYXTMHBZHHTG-DHIFEGFHSA-N. The full InChI is InChI=1S/C36H42F6N4O2/c1-4-48-25-19-43-33(44-20-25)46-15-11-23(12-16-46)32-30(31(37)22-5-7-24(8-6-22)36(40,41)42)28(21-9-13-35(38,39)14-10-21)29-26(45-32)17-34(2,3)18-27(29)47/h5-8,19-21,23,27,31,47H,4,9-18H2,1-3H3/t27-,31-/m0/s1.
What are the key properties of (5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-4-(4,4-difluorocyclohexyl)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 676.75 g/mol, XLogP of 9.03, 7 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)-2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).