1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C13H12ClF3N2O3 — CID 122093315

IUPAC1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cc(Cl)ccc2C(F)(F)F)C1
InChIInChI=1S/C13H12ClF3N2O3/c14-8-1-2-9(13(15,16)17)10(5-8)18-12(22)19-4-3-7(6-19)11(20)21/h1-2,5,7H,3-4,6H2,(H,18,22)(H,20,21)
InChIKeyXNAJXCQUUYAECK-UHFFFAOYSA-N
MW336.70 g/mol
LogP3.30
Rot. Bonds2

About 1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122093315) has the molecular formula C13H12ClF3N2O3 and a molecular weight of 336.70 g/mol. Its IUPAC name is 1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122093315
Molecular FormulaC13H12ClF3N2O3
Molecular Weight336.70 g/mol
Exact Mass336.05
IUPAC Name1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cc(Cl)ccc2C(F)(F)F)C1
InChIInChI=1S/C13H12ClF3N2O3/c14-8-1-2-9(13(15,16)17)10(5-8)18-12(22)19-4-3-7(6-19)11(20)21/h1-2,5,7H,3-4,6H2,(H,18,22)(H,20,21)
InChIKeyXNAJXCQUUYAECK-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103113
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091053
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122077985
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
1-[(2-aminophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030879
1-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122086831
1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908250
1-[(2-chloro-5-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031412
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 113008466
1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031918

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122093315) is 1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2cc(Cl)ccc2C(F)(F)F)C1.
What is the InChIKey of 1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XNAJXCQUUYAECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O3/c14-8-1-2-9(13(15,16)17)10(5-8)18-12(22)19-4-3-7(6-19)11(20)21/h1-2,5,7H,3-4,6H2,(H,18,22)(H,20,21).
What are the key properties of 1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 336.70 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122093315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).