2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one

C29H32F3NO2 — CID 90752560

IUPAC2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one
SMILESO=C(C1=C(C2CCCC2)N=C2CC3(CC3)CC(=O)C2C1C1CCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32F3NO2/c30-29(31,32)20-11-9-19(10-12-20)27(35)25-23(17-5-1-2-6-17)24-21(15-28(13-14-28)16-22(24)34)33-26(25)18-7-3-4-8-18/h9-12,17-18,23-24H,1-8,13-16H2
InChIKeyHYMSPLAPKVUUEX-UHFFFAOYSA-N
MW483.57 g/mol
LogP7.35
Rot. Bonds4

About 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one

2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one (PubChem CID 90752560) has the molecular formula C29H32F3NO2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one.

Molecular Properties

Compound Name2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one
PubChem CID90752560
Molecular FormulaC29H32F3NO2
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one
SMILESO=C(C1=C(C2CCCC2)N=C2CC3(CC3)CC(=O)C2C1C1CCCC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32F3NO2/c30-29(31,32)20-11-9-19(10-12-20)27(35)25-23(17-5-1-2-6-17)24-21(15-28(13-14-28)16-22(24)34)33-26(25)18-7-3-4-8-18/h9-12,17-18,23-24H,1-8,13-16H2
InChIKeyHYMSPLAPKVUUEX-UHFFFAOYSA-N
XLogP7.35
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 57.35
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
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
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'-Cyclohexyl-2'-cyclopentyl-3'-[4-(trifluoromethyl)benzoyl]-4',8'-dihydro-1'H-spiro[cyclopropane-1,7'-quinoline]-5'(6'H)one
CID 59777636
2',4'-Dicyclopentyl-3'-[4-(trifluoromethyl)benzoyl]-4',8'-dihydro-1'H-spiro[cyclopropane-1,7'-quinolin]-5'(6'H)-one
CID 59777645
2,4-Dicyclopentyl-7,7-dimethyl-3-(4-trifluoromethylbenzoyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 59777658
2,4-Dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 59988654
4-cyclopentyl-1,7,7-trimethyl-2-propan-2-yl-3-[4-(trifluoromethyl)benzoyl]-6,8-dihydro-4H-quinolin-5-one
CID 68018376
2-Cyclopentyl-4-propyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one
CID 90706024

Frequently Asked Questions

What is the IUPAC name of 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one?
The IUPAC name of 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one (CID 90752560) is 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one.
What is the SMILES notation for 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one?
The canonical SMILES for 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one is O=C(C1=C(C2CCCC2)N=C2CC3(CC3)CC(=O)C2C1C1CCCC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one?
The InChIKey is HYMSPLAPKVUUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO2/c30-29(31,32)20-11-9-19(10-12-20)27(35)25-23(17-5-1-2-6-17)24-21(15-28(13-14-28)16-22(24)34)33-26(25)18-7-3-4-8-18/h9-12,17-18,23-24H,1-8,13-16H2.
What are the key properties of 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one?
2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one has a molecular weight of 483.57 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dicyclopentyl-3-[4-(trifluoromethyl)benzoyl]spiro[4,4a,6,8-tetrahydroquinoline-7,1'-cyclopropane]-5-one is sourced from PubChem (CID 90752560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).