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

C37H44F6N4O2 — CID 56599046

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCCOCc1cnc(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/C37H44F6N4O2/c1-4-49-21-22-19-44-34(45-20-22)47-15-11-25(12-16-47)33-31(32(38)24-5-7-26(8-6-24)37(41,42)43)29(23-9-13-36(39,40)14-10-23)30-27(46-33)17-35(2,3)18-28(30)48/h5-8,19-20,23,25,28,32,48H,4,9-18,21H2,1-3H3/t28-,32-/m0/s1
InChIKeyGMNNBRHXBUYJQR-IUDBTDONSA-N
MW690.77 g/mol
LogP9.17
Rot. Bonds8

About (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-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-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56599046) has the molecular formula C37H44F6N4O2 and a molecular weight of 690.77 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-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-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56599046
Molecular FormulaC37H44F6N4O2
Molecular Weight690.77 g/mol
Exact Mass690.34
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCCOCc1cnc(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/C37H44F6N4O2/c1-4-49-21-22-19-44-34(45-20-22)47-15-11-25(12-16-47)33-31(32(38)24-5-7-26(8-6-24)37(41,42)43)29(23-9-13-36(39,40)14-10-23)30-27(46-33)17-35(2,3)18-28(30)48/h5-8,19-20,23,25,28,32,48H,4,9-18,21H2,1-3H3/t28-,32-/m0/s1
InChIKeyGMNNBRHXBUYJQR-IUDBTDONSA-N
XLogP9.17
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.77
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-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)-2-[1-[5-(ethoxymethyl)pyrimidin-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-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 56599046) is (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-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-(ethoxymethyl)pyrimidin-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-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CCOCc1cnc(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-(ethoxymethyl)pyrimidin-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 GMNNBRHXBUYJQR-IUDBTDONSA-N. The full InChI is InChI=1S/C37H44F6N4O2/c1-4-49-21-22-19-44-34(45-20-22)47-15-11-25(12-16-47)33-31(32(38)24-5-7-26(8-6-24)37(41,42)43)29(23-9-13-36(39,40)14-10-23)30-27(46-33)17-35(2,3)18-28(30)48/h5-8,19-20,23,25,28,32,48H,4,9-18,21H2,1-3H3/t28-,32-/m0/s1.
What are the key properties of (5S)-4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-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-(ethoxymethyl)pyrimidin-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 690.77 g/mol, XLogP of 9.17, 8 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-(ethoxymethyl)pyrimidin-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 56599046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).