3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid

C13H13F3N2O3 — CID 61235682

IUPAC3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)9-5-8(11(19)20)6-10(7-9)17-12(21)18-3-1-2-4-18/h5-7H,1-4H2,(H,17,21)(H,19,20)
InChIKeyQCRGLYUDUONSFX-UHFFFAOYSA-N
MW302.25 g/mol
LogP3.03
Rot. Bonds2

About 3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid

3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 61235682) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID61235682
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)9-5-8(11(19)20)6-10(7-9)17-12(21)18-3-1-2-4-18/h5-7H,1-4H2,(H,17,21)(H,19,20)
InChIKeyQCRGLYUDUONSFX-UHFFFAOYSA-N
XLogP3.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid 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

N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 3772310
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652
N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122343039
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122344066
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 3792100
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-cyanophenyl)piperazine-1-carboxamide
CID 3799231
4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 155322897
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclopentylmethyl)-4-hydroxypiperidine-1-carboxamide
CID 23071993
N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 47456948

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid (CID 61235682) is 3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(NC(=O)N2CCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is QCRGLYUDUONSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-13(15,16)9-5-8(11(19)20)6-10(7-9)17-12(21)18-3-1-2-4-18/h5-7H,1-4H2,(H,17,21)(H,19,20).
What are the key properties of 3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid?
3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 302.25 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 61235682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).