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

C28H32F3NO2 — CID 46880880

IUPAC[(5S)-2-cyclopentyl-5-hydroxy-4-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCc1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C28H32F3NO2/c1-2-6-20-23-21(15-27(13-5-14-27)16-22(23)33)32-25(17-7-3-4-8-17)24(20)26(34)18-9-11-19(12-10-18)28(29,30)31/h9-12,17,22,33H,2-8,13-16H2,1H3/t22-/m0/s1
InChIKeyMGJOFBAKSYLRPT-QFIPXVFZSA-N
MW471.56 g/mol
LogP7.09
Rot. Bonds5

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

[(5S)-2-cyclopentyl-5-hydroxy-4-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46880880) has the molecular formula C28H32F3NO2 and a molecular weight of 471.56 g/mol. Its IUPAC name is [(5S)-2-cyclopentyl-5-hydroxy-4-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-2-cyclopentyl-5-hydroxy-4-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46880880
Molecular FormulaC28H32F3NO2
Molecular Weight471.56 g/mol
Exact Mass471.24
IUPAC Name[(5S)-2-cyclopentyl-5-hydroxy-4-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCCc1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC1(CCC1)C2
InChIInChI=1S/C28H32F3NO2/c1-2-6-20-23-21(15-27(13-5-14-27)16-22(23)33)32-25(17-7-3-4-8-17)24(20)26(34)18-9-11-19(12-10-18)28(29,30)31/h9-12,17,22,33H,2-8,13-16H2,1H3/t22-/m0/s1
InChIKeyMGJOFBAKSYLRPT-QFIPXVFZSA-N
XLogP7.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-cyclopentyl-5-hydroxy-4-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(5S)-2-cyclopentyl-5-hydroxy-4-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46880880) is [(5S)-2-cyclopentyl-5-hydroxy-4-propylspiro[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-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(5S)-2-cyclopentyl-5-hydroxy-4-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CCCc1c(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-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MGJOFBAKSYLRPT-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32F3NO2/c1-2-6-20-23-21(15-27(13-5-14-27)16-22(23)33)32-25(17-7-3-4-8-17)24(20)26(34)18-9-11-19(12-10-18)28(29,30)31/h9-12,17,22,33H,2-8,13-16H2,1H3/t22-/m0/s1.
What are the key properties of [(5S)-2-cyclopentyl-5-hydroxy-4-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(5S)-2-cyclopentyl-5-hydroxy-4-propylspiro[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 7.09, 5 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-propylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46880880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).