methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate

C20H16F3N3O4 — CID 168825471

IUPACmethyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate
SMILESC=C(NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c2c1)C(=O)OC
InChIInChI=1S/C20H16F3N3O4/c1-11(19(28)29-3)25-18(27)13-8-15(17-16(9-13)26(2)10-24-17)12-4-6-14(7-5-12)30-20(21,22)23/h4-10H,1H2,2-3H3,(H,25,27)
InChIKeyOAGSGTYCTHMEGY-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate

methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate (PubChem CID 168825471) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate
PubChem CID168825471
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Namemethyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate
SMILESC=C(NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c2c1)C(=O)OC
InChIInChI=1S/C20H16F3N3O4/c1-11(19(28)29-3)25-18(27)13-8-15(17-16(9-13)26(2)10-24-17)12-4-6-14(7-5-12)30-20(21,22)23/h4-10H,1H2,2-3H3,(H,25,27)
InChIKeyOAGSGTYCTHMEGY-UHFFFAOYSA-N
XLogP3.56
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate 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

6-bromo-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 168825423
3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
CID 168825222
methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709171
methyl 3-methyl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
CID 44818306
tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate
CID 168825583
6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 168825304
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 172649659
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 70806286
3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid
CID 66550416
methyl 5-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134635369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate?
The IUPAC name of methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate (CID 168825471) is methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate is C=C(NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c2c1)C(=O)OC.
What is the InChIKey of methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate?
The InChIKey is OAGSGTYCTHMEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-11(19(28)29-3)25-18(27)13-8-15(17-16(9-13)26(2)10-24-17)12-4-6-14(7-5-12)30-20(21,22)23/h4-10H,1H2,2-3H3,(H,25,27).
What are the key properties of methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate?
methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate has a molecular weight of 419.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate is sourced from PubChem (CID 168825471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).