(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H18F3N5O3 — CID 122006794

IUPAC(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H18F3N5O3/c1-10(14-9-25(23-22-14)11-5-3-2-4-6-11)21-16(28)24-7-12(15(26)27)13(8-24)17(18,19)20/h2-6,9-10,12-13H,7-8H2,1H3,(H,21,28)(H,26,27)/t10?,12-,13-/m1/s1
InChIKeyBPQWBKRPLGTSBQ-SKVSWLLESA-N
MW397.36 g/mol
LogP2.23
Rot. Bonds4

About (3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122006794) has the molecular formula C17H18F3N5O3 and a molecular weight of 397.36 g/mol. Its IUPAC name is (3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122006794
Molecular FormulaC17H18F3N5O3
Molecular Weight397.36 g/mol
Exact Mass397.14
IUPAC Name(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H18F3N5O3/c1-10(14-9-25(23-22-14)11-5-3-2-4-6-11)21-16(28)24-7-12(15(26)27)13(8-24)17(18,19)20/h2-6,9-10,12-13H,7-8H2,1H3,(H,21,28)(H,26,27)/t10?,12-,13-/m1/s1
InChIKeyBPQWBKRPLGTSBQ-SKVSWLLESA-N
XLogP2.23
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-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

(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004591
(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011688
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
4-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674668
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
(3S,4S)-1-(4-cyclohexylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002489
N-[1-(1-phenyltriazol-4-yl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119345694
(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015732
(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951779
(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004427
(2S)-2-amino-4-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide
CID 119822438
2-amino-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide;hydrochloride
CID 119345704

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122006794) is (3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1cn(-c2ccccc2)nn1.
What is the InChIKey of (3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BPQWBKRPLGTSBQ-SKVSWLLESA-N. The full InChI is InChI=1S/C17H18F3N5O3/c1-10(14-9-25(23-22-14)11-5-3-2-4-6-11)21-16(28)24-7-12(15(26)27)13(8-24)17(18,19)20/h2-6,9-10,12-13H,7-8H2,1H3,(H,21,28)(H,26,27)/t10?,12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 397.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122006794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).