3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one

C25H30F3NO5 — CID 159485755

IUPAC3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one
SMILESCC(C)C1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCC(=O)C1.O=C1CCC(C(=O)O)C1
InChIInChI=1S/C19H22F3NO2.C6H8O3/c1-12(2)18(7-5-16(24)10-18)17(25)23-8-6-13-3-4-15(19(20,21)22)9-14(13)11-23;7-5-2-1-4(3-5)6(8)9/h3-4,9,12H,5-8,10-11H2,1-2H3;4H,1-3H2,(H,8,9)
InChIKeyLXOBXZWXAQZRNK-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.43
Rot. Bonds3

About 3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one

3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one (PubChem CID 159485755) has the molecular formula C25H30F3NO5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one
PubChem CID159485755
Molecular FormulaC25H30F3NO5
Molecular Weight481.51 g/mol
Exact Mass481.21
IUPAC Name3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one
SMILESCC(C)C1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCC(=O)C1.O=C1CCC(C(=O)O)C1
InChIInChI=1S/C19H22F3NO2.C6H8O3/c1-12(2)18(7-5-16(24)10-18)17(25)23-8-6-13-3-4-15(19(20,21)22)9-14(13)11-23;7-5-2-1-4(3-5)6(8)9/h3-4,9,12H,5-8,10-11H2,1-2H3;4H,1-3H2,(H,8,9)
InChIKeyLXOBXZWXAQZRNK-UHFFFAOYSA-N
XLogP4.43
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59703274
tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
CID 58784552
2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid
CID 24985012
methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate
CID 24985009
[(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59703243
[(3R)-3-amino-1-methylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58629646
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550
[3-[[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 73027224
[(1S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;2,2,2-trifluoro-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 158279913
[(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 147723558
2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
CID 162580386
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402

Frequently Asked Questions

What is the IUPAC name of 3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one?
The IUPAC name of 3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one (CID 159485755) is 3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one.
What is the SMILES notation for 3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one?
The canonical SMILES for 3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one is CC(C)C1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCC(=O)C1.O=C1CCC(C(=O)O)C1.
What is the InChIKey of 3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one?
The InChIKey is LXOBXZWXAQZRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2.C6H8O3/c1-12(2)18(7-5-16(24)10-18)17(25)23-8-6-13-3-4-15(19(20,21)22)9-14(13)11-23;7-5-2-1-4(3-5)6(8)9/h3-4,9,12H,5-8,10-11H2,1-2H3;4H,1-3H2,(H,8,9).
What are the key properties of 3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one?
3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one has a molecular weight of 481.51 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one is sourced from PubChem (CID 159485755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).