[(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C28H32F3NO2 — CID 46880928

IUPAC[(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C28H32F3NO2/c1-16(2)22-23-20(14-27(12-5-13-27)15-21(23)33)32-25(17-6-3-4-7-17)24(22)26(34)18-8-10-19(11-9-18)28(29,30)31/h8-11,16-17,21,33H,3-7,12-15H2,1-2H3/t21-/m0/s1
InChIKeySNJLJLHEGUOVAN-NRFANRHFSA-N
MW471.56 g/mol
LogP7.26
Rot. Bonds4

About [(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46880928) has the molecular formula C28H32F3NO2 and a molecular weight of 471.56 g/mol. Its IUPAC name is [(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46880928
Molecular FormulaC28H32F3NO2
Molecular Weight471.56 g/mol
Exact Mass471.24
IUPAC Name[(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C28H32F3NO2/c1-16(2)22-23-20(14-27(12-5-13-27)15-21(23)33)32-25(17-6-3-4-7-17)24(22)26(34)18-8-10-19(11-9-18)28(29,30)31/h8-11,16-17,21,33H,3-7,12-15H2,1-2H3/t21-/m0/s1
InChIKeySNJLJLHEGUOVAN-NRFANRHFSA-N
XLogP7.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46880928) is [(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CC(C)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC1(CCC1)C2.
What is the InChIKey of [(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is SNJLJLHEGUOVAN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32F3NO2/c1-16(2)22-23-20(14-27(12-5-13-27)15-21(23)33)32-25(17-6-3-4-7-17)24(22)26(34)18-8-10-19(11-9-18)28(29,30)31/h8-11,16-17,21,33H,3-7,12-15H2,1-2H3/t21-/m0/s1.
What are the key properties of [(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 471.56 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-cyclopentyl-5-hydroxy-4-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46880928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).