3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid

C15H12ClF3N2O3 — CID 141434921

IUPAC3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(-c2ccccc2Cl)[nH]c1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O3/c16-10-4-2-1-3-8(10)11-7-9(13(21-11)15(17,18)19)14(24)20-6-5-12(22)23/h1-4,7,21H,5-6H2,(H,20,24)(H,22,23)
InChIKeyAHBHTLOIAZGHLJ-UHFFFAOYSA-N
MW360.72 g/mol
LogP3.56
Rot. Bonds5

About 3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid

3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid (PubChem CID 141434921) has the molecular formula C15H12ClF3N2O3 and a molecular weight of 360.72 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid
PubChem CID141434921
Molecular FormulaC15H12ClF3N2O3
Molecular Weight360.72 g/mol
Exact Mass360.05
IUPAC Name3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(-c2ccccc2Cl)[nH]c1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O3/c16-10-4-2-1-3-8(10)11-7-9(13(21-11)15(17,18)19)14(24)20-6-5-12(22)23/h1-4,7,21H,5-6H2,(H,20,24)(H,22,23)
InChIKeyAHBHTLOIAZGHLJ-UHFFFAOYSA-N
XLogP3.56
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-anilino-3-oxopropyl)-5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 141434927
N-[2-(dimethylamino)ethyl]-2-phenyl-5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 170695675
2-(2-chlorophenyl)-N-[2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4581581
2-chloro-N-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 55659179
3-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoic acid
CID 1494019
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-fluorobenzamide
CID 108538189
3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167885696
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 5201132
3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119177343
3-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 119140189

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid (CID 141434921) is 3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1cc(-c2ccccc2Cl)[nH]c1C(F)(F)F.
What is the InChIKey of 3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid?
The InChIKey is AHBHTLOIAZGHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O3/c16-10-4-2-1-3-8(10)11-7-9(13(21-11)15(17,18)19)14(24)20-6-5-12(22)23/h1-4,7,21H,5-6H2,(H,20,24)(H,22,23).
What are the key properties of 3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid?
3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid has a molecular weight of 360.72 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chlorophenyl)-2-(trifluoromethyl)-1H-pyrrole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 141434921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).