(E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid

C18H20F3N3O3 — CID 120693849

IUPAC(E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C(C)C)C(=O)O
InChIInChI=1S/C18H20F3N3O3/c1-4-5-6-12(16(26)27)22-15(25)11-7-8-14-13(9-11)23-17(18(19,20)21)24(14)10(2)3/h4-5,7-10,12H,6H2,1-3H3,(H,22,25)(H,26,27)/b5-4+
InChIKeyAEDGVUGYYJWGPD-SNAWJCMRSA-N
MW383.37 g/mol
LogP3.79
Rot. Bonds6

About (E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid

(E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid (PubChem CID 120693849) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is (E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid
PubChem CID120693849
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name(E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C(C)C)C(=O)O
InChIInChI=1S/C18H20F3N3O3/c1-4-5-6-12(16(26)27)22-15(25)11-7-8-14-13(9-11)23-17(18(19,20)21)24(14)10(2)3/h4-5,7-10,12H,6H2,1-3H3,(H,22,25)(H,26,27)/b5-4+
InChIKeyAEDGVUGYYJWGPD-SNAWJCMRSA-N
XLogP3.79
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic 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-(1-amino-4-methylpentan-2-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119585546
5-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 119234163
2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid
CID 119198889
N-[(2R)-2-(ethylamino)propyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride
CID 120654134
N-(2-cyanopropyl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 56791222
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
N-(1-amino-2-cyclopropylpropan-2-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119572382
N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 86957580
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
N-(5-amino-2-methylphenyl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 120568854
N-piperidin-3-yl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119424364
1-propan-2-yl-N-[2-(1,3-thiazol-2-yl)propyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 166211006

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid (CID 120693849) is (E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C(C)C)C(=O)O.
What is the InChIKey of (E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid?
The InChIKey is AEDGVUGYYJWGPD-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-4-5-6-12(16(26)27)22-15(25)11-7-8-14-13(9-11)23-17(18(19,20)21)24(14)10(2)3/h4-5,7-10,12H,6H2,1-3H3,(H,22,25)(H,26,27)/b5-4+.
What are the key properties of (E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid?
(E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid has a molecular weight of 383.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).