1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid

C16H16F3N3O4 — CID 69037886

IUPAC1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCCc1c(NC(=O)N2CCC(O)C2C(=O)O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C16H16F3N3O4/c1-2-9-10(4-3-8(7-20)12(9)16(17,18)19)21-15(26)22-6-5-11(23)13(22)14(24)25/h3-4,11,13,23H,2,5-6H2,1H3,(H,21,26)(H,24,25)
InChIKeyDIXUYTMYFDZLBS-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.19
Rot. Bonds3

About 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid

1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 69037886) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID69037886
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCCc1c(NC(=O)N2CCC(O)C2C(=O)O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C16H16F3N3O4/c1-2-9-10(4-3-8(7-20)12(9)16(17,18)19)21-15(26)22-6-5-11(23)13(22)14(24)25/h3-4,11,13,23H,2,5-6H2,1H3,(H,21,26)(H,24,25)
InChIKeyDIXUYTMYFDZLBS-UHFFFAOYSA-N
XLogP2.19
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic 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

4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile
CID 44425774
(2S,3R)-1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 57980193
(2r,3s)-2-(4-Cyano-2-methyl-3-(trifluoromethyl)phenylamino)-3-hydroxybutanoic acid
CID 66980937
methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate
CID 66980953
Methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate
CID 66980954
methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 66980984
Methyl 3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 66980986
(2R,3R)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
CID 67006789
Methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
CID 69037197
Methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate
CID 69037198
1-[[4-Cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 69037889
(2R)-N-(4-cyano-3-fluoro-2-methylphenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 70859631

Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid (CID 69037886) is 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid is CCc1c(NC(=O)N2CCC(O)C2C(=O)O)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is DIXUYTMYFDZLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-2-9-10(4-3-8(7-20)12(9)16(17,18)19)21-15(26)22-6-5-11(23)13(22)14(24)25/h3-4,11,13,23H,2,5-6H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 371.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69037886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).