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

C34H38F6N4O — CID 56598250

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncccn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C34H38F6N4O/c1-32(2)18-24-27(25(45)19-32)26(20-8-12-33(36,37)13-9-20)28(29(35)21-4-6-23(7-5-21)34(38,39)40)30(43-24)22-10-16-44(17-11-22)31-41-14-3-15-42-31/h3-7,14-15,20,22,25,29,45H,8-13,16-19H2,1-2H3/t25-,29-/m0/s1
InChIKeyXLJHVHIAAQICKH-SVEHJYQDSA-N
MW632.69 g/mol
LogP8.63
Rot. Bonds5

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598250) has the molecular formula C34H38F6N4O and a molecular weight of 632.69 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598250
Molecular FormulaC34H38F6N4O
Molecular Weight632.69 g/mol
Exact Mass632.29
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncccn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C34H38F6N4O/c1-32(2)18-24-27(25(45)19-32)26(20-8-12-33(36,37)13-9-20)28(29(35)21-4-6-23(7-5-21)34(38,39)40)30(43-24)22-10-16-44(17-11-22)31-41-14-3-15-42-31/h3-7,14-15,20,22,25,29,45H,8-13,16-19H2,1-2H3/t25-,29-/m0/s1
InChIKeyXLJHVHIAAQICKH-SVEHJYQDSA-N
XLogP8.63
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinolin-5-ol (CID 56598250) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncccn4)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]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is XLJHVHIAAQICKH-SVEHJYQDSA-N. The full InChI is InChI=1S/C34H38F6N4O/c1-32(2)18-24-27(25(45)19-32)26(20-8-12-33(36,37)13-9-20)28(29(35)21-4-6-23(7-5-21)34(38,39)40)30(43-24)22-10-16-44(17-11-22)31-41-14-3-15-42-31/h3-7,14-15,20,22,25,29,45H,8-13,16-19H2,1-2H3/t25-,29-/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-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 632.69 g/mol, XLogP of 8.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).