(2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid

C15H16F3N3O3 — CID 119360208

IUPAC(2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(=O)O
InChIInChI=1S/C15H16F3N3O3/c1-8(2)12(13(23)24)20-11(22)7-21-10-6-4-3-5-9(10)19-14(21)15(16,17)18/h3-6,8,12H,7H2,1-2H3,(H,20,22)(H,23,24)/t12-/m0/s1
InChIKeyAYAUMZMJXSNYEF-LBPRGKRZSA-N
MW343.31 g/mol
LogP2.28
Rot. Bonds5

About (2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid (PubChem CID 119360208) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid
PubChem CID119360208
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name(2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(=O)O
InChIInChI=1S/C15H16F3N3O3/c1-8(2)12(13(23)24)20-11(22)7-21-10-6-4-3-5-9(10)19-14(21)15(16,17)18/h3-6,8,12H,7H2,1-2H3,(H,20,22)(H,23,24)/t12-/m0/s1
InChIKeyAYAUMZMJXSNYEF-LBPRGKRZSA-N
XLogP2.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic 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-[(1R)-1-(4-fluorophenyl)ethyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26706070
3-methyl-N'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]butanehydrazide
CID 9417778
N-[2-(methylamino)propyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide;hydrochloride
CID 120832280
N-(1-methylcyclobutyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 46970987
N'-but-1-en-2-yl-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide
CID 7043891
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 55797774
N-prop-2-enyl-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 4669088
N-(3-phenylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 27647017
(2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194002
N-(3-iodophenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26517476
N-[1-(4-phenylphenyl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 4259074
N-(9,10-dioxoanthracen-1-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 39045058

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid (CID 119360208) is (2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid is CC(C)[C@H](NC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid?
The InChIKey is AYAUMZMJXSNYEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-8(2)12(13(23)24)20-11(22)7-21-10-6-4-3-5-9(10)19-14(21)15(16,17)18/h3-6,8,12H,7H2,1-2H3,(H,20,22)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid has a molecular weight of 343.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 119360208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).