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

C38H46F6N4O2 — CID 56598910

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(2-methylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)COc1cnc(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/C38H46F6N4O2/c1-22(2)21-50-27-19-45-35(46-20-27)48-15-11-25(12-16-48)34-32(33(39)24-5-7-26(8-6-24)38(42,43)44)30(23-9-13-37(40,41)14-10-23)31-28(47-34)17-36(3,4)18-29(31)49/h5-8,19-20,22-23,25,29,33,49H,9-18,21H2,1-4H3/t29-,33-/m0/s1
InChIKeyYIFYEEWRFUPFBF-ZQAZVOLISA-N
MW704.80 g/mol
LogP9.67
Rot. Bonds8

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(2-methylpropoxy)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-(2-methylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598910) has the molecular formula C38H46F6N4O2 and a molecular weight of 704.80 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(2-methylpropoxy)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-(2-methylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598910
Molecular FormulaC38H46F6N4O2
Molecular Weight704.80 g/mol
Exact Mass704.35
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(2-methylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)COc1cnc(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/C38H46F6N4O2/c1-22(2)21-50-27-19-45-35(46-20-27)48-15-11-25(12-16-48)34-32(33(39)24-5-7-26(8-6-24)38(42,43)44)30(23-9-13-37(40,41)14-10-23)31-28(47-34)17-36(3,4)18-29(31)49/h5-8,19-20,22-23,25,29,33,49H,9-18,21H2,1-4H3/t29-,33-/m0/s1
InChIKeyYIFYEEWRFUPFBF-ZQAZVOLISA-N
XLogP9.67
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.80
LogP ≤ 59.67
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-(2-methylpropoxy)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-(2-methylpropoxy)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-(2-methylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (CID 56598910) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(2-methylpropoxy)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-(2-methylpropoxy)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-(2-methylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is CC(C)COc1cnc(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-(2-methylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is YIFYEEWRFUPFBF-ZQAZVOLISA-N. The full InChI is InChI=1S/C38H46F6N4O2/c1-22(2)21-50-27-19-45-35(46-20-27)48-15-11-25(12-16-48)34-32(33(39)24-5-7-26(8-6-24)38(42,43)44)30(23-9-13-37(40,41)14-10-23)31-28(47-34)17-36(3,4)18-29(31)49/h5-8,19-20,22-23,25,29,33,49H,9-18,21H2,1-4H3/t29-,33-/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-(2-methylpropoxy)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-(2-methylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 704.80 g/mol, XLogP of 9.67, 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)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(2-methylpropoxy)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).