(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C15H18F3N3O2 — CID 120963180

IUPAC(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)12-9-21(7-10-4-2-1-3-5-10)8-11(12)14(23)20-6-13(19)22/h1-5,11-12H,6-9H2,(H2,19,22)(H,20,23)/t11-,12-/m1/s1
InChIKeyCKIHDWJXONGSNV-VXGBXAGGSA-N
MW329.32 g/mol
LogP0.90
Rot. Bonds5

About (3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963180) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is (3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963180
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)12-9-21(7-10-4-2-1-3-5-10)8-11(12)14(23)20-6-13(19)22/h1-5,11-12H,6-9H2,(H2,19,22)(H,20,23)/t11-,12-/m1/s1
InChIKeyCKIHDWJXONGSNV-VXGBXAGGSA-N
XLogP0.90
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide 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,4R)-1-benzyl-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 100726377
(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942836
(3R,4S)-1-benzyl-N-(3-methylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 124858805
(3S,4R)-1-benzyl-N-[4-(dimethylamino)-2-methylphenyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 99797997
2-(1-benzylazetidin-3-yl)acetamide
CID 67172961
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 150040902
1-[(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 136583233
(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942837
(3R,4S)-1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 124858333
(3R,4R)-4-benzoyl-1-benzyl-N-ethylpyrrolidine-3-carboxamide
CID 92592724
(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 120942811

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963180) is (3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is CKIHDWJXONGSNV-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c16-15(17,18)12-9-21(7-10-4-2-1-3-5-10)8-11(12)14(23)20-6-13(19)22/h1-5,11-12H,6-9H2,(H2,19,22)(H,20,23)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 329.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).