2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one

C30H29F4NO2 — CID 57227122

IUPAC2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(C3CCCC3)=C(C(=O)c3ccccc3C(F)(F)F)C2c2ccc(F)cc2)C1
InChIInChI=1S/C30H29F4NO2/c1-29(2)15-22-25(23(36)16-29)24(17-11-13-19(31)14-12-17)26(27(35-22)18-7-3-4-8-18)28(37)20-9-5-6-10-21(20)30(32,33)34/h5-6,9-14,18,24-25H,3-4,7-8,15-16H2,1-2H3
InChIKeyDOXBYDRUTJHUBL-UHFFFAOYSA-N
MW511.56 g/mol
LogP7.72
Rot. Bonds4

About 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one

2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one (PubChem CID 57227122) has the molecular formula C30H29F4NO2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
PubChem CID57227122
Molecular FormulaC30H29F4NO2
Molecular Weight511.56 g/mol
Exact Mass511.21
IUPAC Name2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(C3CCCC3)=C(C(=O)c3ccccc3C(F)(F)F)C2c2ccc(F)cc2)C1
InChIInChI=1S/C30H29F4NO2/c1-29(2)15-22-25(23(36)16-29)24(17-11-13-19(31)14-12-17)26(27(35-22)18-7-3-4-8-18)28(37)20-9-5-6-10-21(20)30(32,33)34/h5-6,9-14,18,24-25H,3-4,7-8,15-16H2,1-2H3
InChIKeyDOXBYDRUTJHUBL-UHFFFAOYSA-N
XLogP7.72
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-dimethyl-10-(4-methylphenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2850861
10-Phenyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2856914
10-(4-fluorophenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113146
10-(4-methylphenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113147
10-(3-fluorophenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2850447
10-(4-fluorophenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113148
7,7-dimethyl-10-(3-methylphenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2852023
3,3,6,6-Tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 78429564
2-Cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one
CID 10279238
2-Cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-trifluoromethylbenzoyl)4,6,7,8-tetrahydro-1h-quinolin-5-one
CID 15859008
9-[3-Fluoro-4-(trifluoromethyl)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 53994009
(1S,3aS,3bS,9aR,9bS,11aS)-1-(2,4-difluorobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
CID 53994300

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one (CID 57227122) is 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one is CC1(C)CC(=O)C2C(=NC(C3CCCC3)=C(C(=O)c3ccccc3C(F)(F)F)C2c2ccc(F)cc2)C1.
What is the InChIKey of 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one?
The InChIKey is DOXBYDRUTJHUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4NO2/c1-29(2)15-22-25(23(36)16-29)24(17-11-13-19(31)14-12-17)26(27(35-22)18-7-3-4-8-18)28(37)20-9-5-6-10-21(20)30(32,33)34/h5-6,9-14,18,24-25H,3-4,7-8,15-16H2,1-2H3.
What are the key properties of 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one?
2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one has a molecular weight of 511.56 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 57227122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).