2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C21H17ClF3N5O2 — CID 137267583

IUPAC2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C/C(O)=C(/C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H17ClF3N5O2/c1-30(11-19(32)27-12-6-7-15(22)14(8-12)21(23,24)25)10-18(31)13(9-26)20-28-16-4-2-3-5-17(16)29-20/h2-8,31H,10-11H2,1H3,(H,27,32)(H,28,29)/b18-13+
InChIKeyMTQAFKSZTSEDAW-QGOAFFKASA-N
MW463.85 g/mol
LogP4.60
Rot. Bonds6

About 2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 137267583) has the molecular formula C21H17ClF3N5O2 and a molecular weight of 463.85 g/mol. Its IUPAC name is 2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID137267583
Molecular FormulaC21H17ClF3N5O2
Molecular Weight463.85 g/mol
Exact Mass463.10
IUPAC Name2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C/C(O)=C(/C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H17ClF3N5O2/c1-30(11-19(32)27-12-6-7-15(22)14(8-12)21(23,24)25)10-18(31)13(9-26)20-28-16-4-2-3-5-17(16)29-20/h2-8,31H,10-11H2,1H3,(H,27,32)(H,28,29)/b18-13+
InChIKeyMTQAFKSZTSEDAW-QGOAFFKASA-N
XLogP4.60
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.85
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide 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-[4-chloro-3-(trifluoromethyl)phenyl]-2-[cyanomethyl(methyl)amino]acetamide
CID 38353746
(Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761695
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]acetamide
CID 16555188
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 27252298
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide
CID 38357458
N-(2-chlorophenyl)-3-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 38354927
2-[(2-amino-2-methylpropyl)-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 120847415
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1H-indazole-3-carboxamide
CID 9144063
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
CID 16563136
2-[benzylsulfonyl(methyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 26528259
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 135761694
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 9333443

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 137267583) is 2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C/C(O)=C(/C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MTQAFKSZTSEDAW-QGOAFFKASA-N. The full InChI is InChI=1S/C21H17ClF3N5O2/c1-30(11-19(32)27-12-6-7-15(22)14(8-12)21(23,24)25)10-18(31)13(9-26)20-28-16-4-2-3-5-17(16)29-20/h2-8,31H,10-11H2,1H3,(H,27,32)(H,28,29)/b18-13+.
What are the key properties of 2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 463.85 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137267583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).