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

C28H32F3NO2 — CID 90780471

IUPAC4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESCC(C)C1=C(C(=O)c2ccc(C(F)(F)F)cc2)C(C2CCCC2)C2C(=O)CC3(CCC3)CC2=N1
InChIInChI=1S/C28H32F3NO2/c1-16(2)25-24(26(34)18-8-10-19(11-9-18)28(29,30)31)22(17-6-3-4-7-17)23-20(32-25)14-27(12-5-13-27)15-21(23)33/h8-11,16-17,22-23H,3-7,12-15H2,1-2H3
InChIKeyPHAGHGFZKSQSOM-UHFFFAOYSA-N
MW471.56 g/mol
LogP7.21
Rot. Bonds4

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

4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (PubChem CID 90780471) has the molecular formula C28H32F3NO2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.

Molecular Properties

Compound Name4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
PubChem CID90780471
Molecular FormulaC28H32F3NO2
Molecular Weight471.56 g/mol
Exact Mass471.24
IUPAC Name4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
SMILESCC(C)C1=C(C(=O)c2ccc(C(F)(F)F)cc2)C(C2CCCC2)C2C(=O)CC3(CCC3)CC2=N1
InChIInChI=1S/C28H32F3NO2/c1-16(2)25-24(26(34)18-8-10-19(11-9-18)28(29,30)31)22(17-6-3-4-7-17)23-20(32-25)14-27(12-5-13-27)15-21(23)33/h8-11,16-17,22-23H,3-7,12-15H2,1-2H3
InChIKeyPHAGHGFZKSQSOM-UHFFFAOYSA-N
XLogP7.21
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,6,6-Tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 78429564
2-cyclopentyl-4-cyclohexyl-7,7-dimethyl-3-(4-trifluoromethylbenzoyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 15403150
9-[3-Fluoro-4-(trifluoromethyl)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 53994009
2-Cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one
CID 54043277
3,3,6,6-Tetramethyl-9-(2,4,6-trifluorophenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 54235360
9-(3,4-Difluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 54496319
2-Cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
CID 54500229
2-Cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
CID 57227122
4'-Cyclopentyl-2'-isopropyl-3'-[4-(trifluoromethyl)benzoyl]-4',8'-dihydro-1'H-spiro[cyclobutane-1,7'-quinolin]-5'(6'H)-one
CID 59777642
4-cyclopentyl-2-isopropyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,6,7,8-tetrahydroquinolin-5(1H)-one
CID 59822020
2-Cyclopentyl-4-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 59988631
2-Cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 59988637

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The IUPAC name of 4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one (CID 90780471) is 4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one.
What is the SMILES notation for 4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The canonical SMILES for 4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is CC(C)C1=C(C(=O)c2ccc(C(F)(F)F)cc2)C(C2CCCC2)C2C(=O)CC3(CCC3)CC2=N1.
What is the InChIKey of 4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
The InChIKey is PHAGHGFZKSQSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO2/c1-16(2)25-24(26(34)18-8-10-19(11-9-18)28(29,30)31)22(17-6-3-4-7-17)23-20(32-25)14-27(12-5-13-27)15-21(23)33/h8-11,16-17,22-23H,3-7,12-15H2,1-2H3.
What are the key properties of 4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one?
4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one has a molecular weight of 471.56 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one is sourced from PubChem (CID 90780471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).