3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide

C20H17F3N4O3 — CID 168825222

IUPAC3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c2c1C(N)=O
InChIInChI=1S/C20H17F3N4O3/c1-3-15(28)25-9-12-8-14(11-4-6-13(7-5-11)30-20(21,22)23)17-18(16(12)19(24)29)27(2)10-26-17/h3-8,10H,1,9H2,2H3,(H2,24,29)(H,25,28)
InChIKeyUZKCGIZHYWECOA-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.04
Rot. Bonds6

About 3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide

3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide (PubChem CID 168825222) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
PubChem CID168825222
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c2c1C(N)=O
InChIInChI=1S/C20H17F3N4O3/c1-3-15(28)25-9-12-8-14(11-4-6-13(7-5-11)30-20(21,22)23)17-18(16(12)19(24)29)27(2)10-26-17/h3-8,10H,1,9H2,2H3,(H2,24,29)(H,25,28)
InChIKeyUZKCGIZHYWECOA-UHFFFAOYSA-N
XLogP3.04
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 168905033
methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate
CID 168825471
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
CID 168825643
N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
6-(bromomethyl)-7-imidazol-1-yl-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 168825304
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
tert-butyl N-[[7-(N'-hydroxycarbamimidoyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-6-yl]methyl]carbamate
CID 174081635
N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane
CID 168904564
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate
CID 168825420
6-bromo-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 168825423

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide?
The IUPAC name of 3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide (CID 168825222) is 3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide?
The canonical SMILES for 3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide is C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2ncn(C)c2c1C(N)=O.
What is the InChIKey of 3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide?
The InChIKey is UZKCGIZHYWECOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-3-15(28)25-9-12-8-14(11-4-6-13(7-5-11)30-20(21,22)23)17-18(16(12)19(24)29)27(2)10-26-17/h3-8,10H,1,9H2,2H3,(H2,24,29)(H,25,28).
What are the key properties of 3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide?
3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 168825222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).