1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid

C27H30Cl2F2O3 — CID 159259012

IUPAC1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)[C@@H]1CC[C@@H](Cc2ccc(F)c(Cl)c2)C1.O=C(O)[C@@H]1CC[C@@H](Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H16ClFO.C13H14ClFO2/c1-9(17)12-4-2-10(7-12)6-11-3-5-14(16)13(15)8-11;14-11-7-9(2-4-12(11)15)5-8-1-3-10(6-8)13(16)17/h3,5,8,10,12H,2,4,6-7H2,1H3;2,4,7-8,10H,1,3,5-6H2,(H,16,17)/t10-,12+;8-,10+/m00/s1
InChIKeyKWGPGRATWJOYMX-CCDVLCGCSA-N
MW511.44 g/mol
LogP7.55
Rot. Bonds6

About 1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid

1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 159259012) has the molecular formula C27H30Cl2F2O3 and a molecular weight of 511.44 g/mol. Its IUPAC name is 1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
PubChem CID159259012
Molecular FormulaC27H30Cl2F2O3
Molecular Weight511.44 g/mol
Exact Mass510.15
IUPAC Name1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)[C@@H]1CC[C@@H](Cc2ccc(F)c(Cl)c2)C1.O=C(O)[C@@H]1CC[C@@H](Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H16ClFO.C13H14ClFO2/c1-9(17)12-4-2-10(7-12)6-11-3-5-14(16)13(15)8-11;14-11-7-9(2-4-12(11)15)5-8-1-3-10(6-8)13(16)17/h3,5,8,10,12H,2,4,6-7H2,1H3;2,4,7-8,10H,1,3,5-6H2,(H,16,17)/t10-,12+;8-,10+/m00/s1
InChIKeyKWGPGRATWJOYMX-CCDVLCGCSA-N
XLogP7.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

2-[(3Z)-3-[(3-chlorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
CID 164619202
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CID 67454328
(6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 67718713
(6R)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 67719004
4-(3-Chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid
CID 69283319
(3R)-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanoic acid
CID 96301504
3-(3-Chloro-2,5,6-trifluorophenyl)-4-(4-fluorophenyl)hex-5-ynoic acid
CID 117970431
3-(4-Chlorophenyl)-4-(4-fluorophenyl)butanoic acid
CID 123638561
3-(4-Chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid
CID 123989589
(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-methylpropanoic acid
CID 138546962
4-(2,4-Dichloro-6-propylphenyl)-4-(3-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid
CID 142211635
4-(2,4-Dichloro-6-propylphenyl)-4-(5-fluoro-2-methylphenyl)-2,3-dimethylbutanoic acid
CID 142211638

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid (CID 159259012) is 1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid is CC(=O)[C@@H]1CC[C@@H](Cc2ccc(F)c(Cl)c2)C1.O=C(O)[C@@H]1CC[C@@H](Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is KWGPGRATWJOYMX-CCDVLCGCSA-N. The full InChI is InChI=1S/C14H16ClFO.C13H14ClFO2/c1-9(17)12-4-2-10(7-12)6-11-3-5-14(16)13(15)8-11;14-11-7-9(2-4-12(11)15)5-8-1-3-10(6-8)13(16)17/h3,5,8,10,12H,2,4,6-7H2,1H3;2,4,7-8,10H,1,3,5-6H2,(H,16,17)/t10-,12+;8-,10+/m00/s1.
What are the key properties of 1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid?
1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 511.44 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]ethanone;trans-(1R,3R)-3-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 159259012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).