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

C39H48F6N6O — CID 56598511

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCN1CCN(c2cnc(N3CCC(c4nc5c(c(C6CCC(F)(F)CC6)c4[C@@H](F)c4ccc(C(F)(F)F)cc4)[C@@H](O)CC(C)(C)C5)CC3)nc2)CC1
InChIInChI=1S/C39H48F6N6O/c1-37(2)20-29-32(30(52)21-37)31(24-8-12-38(41,42)13-9-24)33(34(40)25-4-6-27(7-5-25)39(43,44)45)35(48-29)26-10-14-51(15-11-26)36-46-22-28(23-47-36)50-18-16-49(3)17-19-50/h4-7,22-24,26,30,34,52H,8-21H2,1-3H3/t30-,34-/m0/s1
InChIKeyJFRGZYPFMNMPPX-NHZFLZHXSA-N
MW730.84 g/mol
LogP8.38
Rot. Bonds6

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598511) has the molecular formula C39H48F6N6O and a molecular weight of 730.84 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598511
Molecular FormulaC39H48F6N6O
Molecular Weight730.84 g/mol
Exact Mass730.38
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol
SMILESCN1CCN(c2cnc(N3CCC(c4nc5c(c(C6CCC(F)(F)CC6)c4[C@@H](F)c4ccc(C(F)(F)F)cc4)[C@@H](O)CC(C)(C)C5)CC3)nc2)CC1
InChIInChI=1S/C39H48F6N6O/c1-37(2)20-29-32(30(52)21-37)31(24-8-12-38(41,42)13-9-24)33(34(40)25-4-6-27(7-5-25)39(43,44)45)35(48-29)26-10-14-51(15-11-26)36-46-22-28(23-47-36)50-18-16-49(3)17-19-50/h4-7,22-24,26,30,34,52H,8-21H2,1-3H3/t30-,34-/m0/s1
InChIKeyJFRGZYPFMNMPPX-NHZFLZHXSA-N
XLogP8.38
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.84
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol (CID 56598511) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is CN1CCN(c2cnc(N3CCC(c4nc5c(c(C6CCC(F)(F)CC6)c4[C@@H](F)c4ccc(C(F)(F)F)cc4)[C@@H](O)CC(C)(C)C5)CC3)nc2)CC1.
What is the InChIKey of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-[1-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is JFRGZYPFMNMPPX-NHZFLZHXSA-N. The full InChI is InChI=1S/C39H48F6N6O/c1-37(2)20-29-32(30(52)21-37)31(24-8-12-38(41,42)13-9-24)33(34(40)25-4-6-27(7-5-25)39(43,44)45)35(48-29)26-10-14-51(15-11-26)36-46-22-28(23-47-36)50-18-16-49(3)17-19-50/h4-7,22-24,26,30,34,52H,8-21H2,1-3H3/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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 730.84 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 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]-7,7-dimethyl-2-[1-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).