2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

C31H33F2NO3S — CID 20586661

IUPAC2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
SMILESCS(=O)(=O)c1ccc(C(F)c2c(C3CCCC3)nc3c(c2-c2ccc(F)cc2)C(O)CC2(CCC2)C3)cc1
InChIInChI=1S/C31H33F2NO3S/c1-38(36,37)23-13-9-20(10-14-23)29(33)28-26(19-7-11-22(32)12-8-19)27-24(34-30(28)21-5-2-3-6-21)17-31(15-4-16-31)18-25(27)35/h7-14,21,25,29,35H,2-6,15-18H2,1H3
InChIKeyWVBXLJPETIGISM-UHFFFAOYSA-N
MW537.67 g/mol
LogP7.16
Rot. Bonds5

About 2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (PubChem CID 20586661) has the molecular formula C31H33F2NO3S and a molecular weight of 537.67 g/mol. Its IUPAC name is 2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.

Molecular Properties

Compound Name2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
PubChem CID20586661
Molecular FormulaC31H33F2NO3S
Molecular Weight537.67 g/mol
Exact Mass537.21
IUPAC Name2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
SMILESCS(=O)(=O)c1ccc(C(F)c2c(C3CCCC3)nc3c(c2-c2ccc(F)cc2)C(O)CC2(CCC2)C3)cc1
InChIInChI=1S/C31H33F2NO3S/c1-38(36,37)23-13-9-20(10-14-23)29(33)28-26(19-7-11-22(32)12-8-19)27-24(34-30(28)21-5-2-3-6-21)17-31(15-4-16-31)18-25(27)35/h7-14,21,25,29,35H,2-6,15-18H2,1H3
InChIKeyWVBXLJPETIGISM-UHFFFAOYSA-N
XLogP7.16
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bay-60-5521
CID 11691871
CID 46880878
CID 46880878
(S)-2-cyclopentyl-3-((S)-fluoro(4-(trifluoromethyl)phenyl)methyl)-4-(4-fluorophenyl)-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol
CID 9936334
trans-4-Cyclohexyl-2-cyclopentyl-3-(hydroxy(4-(trifluoromethyl)phenyl)methyl)-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol
CID 46880362
(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 46880363
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 46880406
(S)-4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-(4-(trifluoromethyl)benzyl)-5,6,7,8-tetrahydroquinolin-5-ol
CID 46880460
(5S)-4-cyclohexyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 46865658
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 46880459
(5S)-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinolin-5-ol
CID 9848962
(5S)-2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-quinolin-5-ol
CID 9871164
(5S)-2-cyclopentyl-7,7-dimethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-quinolin-5-ol
CID 9891883

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The IUPAC name of 2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (CID 20586661) is 2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.
What is the SMILES notation for 2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The canonical SMILES for 2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is CS(=O)(=O)c1ccc(C(F)c2c(C3CCCC3)nc3c(c2-c2ccc(F)cc2)C(O)CC2(CCC2)C3)cc1.
What is the InChIKey of 2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The InChIKey is WVBXLJPETIGISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2NO3S/c1-38(36,37)23-13-9-20(10-14-23)29(33)28-26(19-7-11-22(32)12-8-19)27-24(34-30(28)21-5-2-3-6-21)17-31(15-4-16-31)18-25(27)35/h7-14,21,25,29,35H,2-6,15-18H2,1H3.
What are the key properties of 2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol has a molecular weight of 537.67 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-[fluoro-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is sourced from PubChem (CID 20586661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).