2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide

C19H15F3N4O3 — CID 168905033

IUPAC2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide
SMILESC=CC(=O)NCc1nc2c(C(N)=O)ccc(-c3ccc(OC(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C19H15F3N4O3/c1-2-15(27)24-9-14-25-16-12(7-8-13(18(23)28)17(16)26-14)10-3-5-11(6-4-10)29-19(20,21)22/h2-8H,1,9H2,(H2,23,28)(H,24,27)(H,25,26)
InChIKeyUKYGTIVEBDZNCX-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.03
Rot. Bonds6

About 2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide

2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 168905033) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID168905033
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide
SMILESC=CC(=O)NCc1nc2c(C(N)=O)ccc(-c3ccc(OC(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C19H15F3N4O3/c1-2-15(27)24-9-14-25-16-12(7-8-13(18(23)28)17(16)26-14)10-3-5-11(6-4-10)29-19(20,21)22/h2-8H,1,9H2,(H2,23,28)(H,24,27)(H,25,26)
InChIKeyUKYGTIVEBDZNCX-UHFFFAOYSA-N
XLogP3.03
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
CID 168825222
N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide
CID 168904929
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
N-[[7-fluoro-4-[4-(trifluoromethoxy)phenyl]quinazolin-2-yl]methyl]prop-2-enamide
CID 168825639
2-chloro-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 134626175
[6-methyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]urea
CID 149159039
2-[4-(trifluoromethoxy)phenyl]quinoline-8-carboxamide
CID 71375758
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide
CID 168905293
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

Frequently Asked Questions

What is the IUPAC name of 2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide (CID 168905033) is 2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide is C=CC(=O)NCc1nc2c(C(N)=O)ccc(-c3ccc(OC(F)(F)F)cc3)c2[nH]1.
What is the InChIKey of 2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is UKYGTIVEBDZNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-2-15(27)24-9-14-25-16-12(7-8-13(18(23)28)17(16)26-14)10-3-5-11(6-4-10)29-19(20,21)22/h2-8H,1,9H2,(H2,23,28)(H,24,27)(H,25,26).
What are the key properties of 2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide?
2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 404.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 168905033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).