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

C36H42F6N4O3 — CID 56598649

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(2-hydroxyethoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(OCCO)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C36H42F6N4O3/c1-34(2)17-26-29(27(48)18-34)28(21-7-11-35(38,39)12-8-21)30(31(37)22-3-5-24(6-4-22)36(40,41)42)32(45-26)23-9-13-46(14-10-23)33-43-19-25(20-44-33)49-16-15-47/h3-6,19-21,23,27,31,47-48H,7-18H2,1-2H3/t27-,31-/m0/s1
InChIKeyGLGUWQRRDXFPIY-DHIFEGFHSA-N
MW692.75 g/mol
LogP8.00
Rot. Bonds8

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(2-hydroxyethoxy)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-(2-hydroxyethoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598649) has the molecular formula C36H42F6N4O3 and a molecular weight of 692.75 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(2-hydroxyethoxy)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-(2-hydroxyethoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598649
Molecular FormulaC36H42F6N4O3
Molecular Weight692.75 g/mol
Exact Mass692.32
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(2-hydroxyethoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(OCCO)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C36H42F6N4O3/c1-34(2)17-26-29(27(48)18-34)28(21-7-11-35(38,39)12-8-21)30(31(37)22-3-5-24(6-4-22)36(40,41)42)32(45-26)23-9-13-46(14-10-23)33-43-19-25(20-44-33)49-16-15-47/h3-6,19-21,23,27,31,47-48H,7-18H2,1-2H3/t27-,31-/m0/s1
InChIKeyGLGUWQRRDXFPIY-DHIFEGFHSA-N
XLogP8.00
TPSA91.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.75
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 56598649) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(2-hydroxyethoxy)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-(2-hydroxyethoxy)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-(2-hydroxyethoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncc(OCCO)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-(2-hydroxyethoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is GLGUWQRRDXFPIY-DHIFEGFHSA-N. The full InChI is InChI=1S/C36H42F6N4O3/c1-34(2)17-26-29(27(48)18-34)28(21-7-11-35(38,39)12-8-21)30(31(37)22-3-5-24(6-4-22)36(40,41)42)32(45-26)23-9-13-46(14-10-23)33-43-19-25(20-44-33)49-16-15-47/h3-6,19-21,23,27,31,47-48H,7-18H2,1-2H3/t27-,31-/m0/s1.
What are the key properties of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(2-hydroxyethoxy)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-(2-hydroxyethoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 692.75 g/mol, XLogP of 8.00, 8 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-(2-hydroxyethoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).