4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one

C29H34F3NO2 — CID 59988645

IUPAC4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESCC(C)C1=C(C(=O)c2ccc(C(F)(F)F)cc2)C(C2CCCCC2)C2=C(CC3(CCC3)CC2=O)N1
InChIInChI=1S/C29H34F3NO2/c1-17(2)26-25(27(35)19-9-11-20(12-10-19)29(30,31)32)23(18-7-4-3-5-8-18)24-21(33-26)15-28(13-6-14-28)16-22(24)34/h9-12,17-18,23,33H,3-8,13-16H2,1-2H3
InChIKeyIVYDTYAODWUBQF-UHFFFAOYSA-N
MW485.59 g/mol
LogP7.39
Rot. Bonds4

About 4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one

4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (PubChem CID 59988645) has the molecular formula C29H34F3NO2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.

Molecular Properties

Compound Name4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
PubChem CID59988645
Molecular FormulaC29H34F3NO2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESCC(C)C1=C(C(=O)c2ccc(C(F)(F)F)cc2)C(C2CCCCC2)C2=C(CC3(CCC3)CC2=O)N1
InChIInChI=1S/C29H34F3NO2/c1-17(2)26-25(27(35)19-9-11-20(12-10-19)29(30,31)32)23(18-7-4-3-5-8-18)24-21(33-26)15-28(13-6-14-28)16-22(24)34/h9-12,17-18,23,33H,3-8,13-16H2,1-2H3
InChIKeyIVYDTYAODWUBQF-UHFFFAOYSA-N
XLogP7.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclopentyl-2-propan-2-yl-3-[1-[4-(trifluoromethyl)phenyl]ethenyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;ethane
CID 143257559
2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen
CID 142825390
4-phenyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[6,8-dihydroquinoline-7,1'-cyclobutane]-5-one
CID 59988655
[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 72558979
[(5S)-5-hydroxy-2-propan-2-yl-4-thiophen-3-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 59988670
2,4-dicyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
CID 91336685
5-cyclohexyl-4-(2,2-dimethylpropanoyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 123160075
[(2R)-2-cyclohexylaziridin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102336297
(1-methylcyclohexyl)-[4-(trifluoromethyl)phenyl]methanone
CID 106829569
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
7-chloro-8-(4-fluorophenyl)-6-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]spiro[4,4a,8,8a-tetrahydro-2H-naphthalene-3,1'-cyclobutane]-1-one
CID 21133248
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The IUPAC name of 4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (CID 59988645) is 4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.
What is the SMILES notation for 4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The canonical SMILES for 4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is CC(C)C1=C(C(=O)c2ccc(C(F)(F)F)cc2)C(C2CCCCC2)C2=C(CC3(CCC3)CC2=O)N1.
What is the InChIKey of 4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The InChIKey is IVYDTYAODWUBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO2/c1-17(2)26-25(27(35)19-9-11-20(12-10-19)29(30,31)32)23(18-7-4-3-5-8-18)24-21(33-26)15-28(13-6-14-28)16-22(24)34/h9-12,17-18,23,33H,3-8,13-16H2,1-2H3.
What are the key properties of 4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one has a molecular weight of 485.59 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is sourced from PubChem (CID 59988645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).