4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide

C24H19FN4O2 — CID 72699495

IUPAC4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(F)cc3)nc3cc(C)ccc32)c1
InChIInChI=1S/C24H19FN4O2/c1-3-22(30)26-18-5-4-6-19(14-18)29-21-12-7-15(2)13-20(21)27-24(29)28-23(31)16-8-10-17(25)11-9-16/h3-14H,1H2,2H3,(H,26,30)(H,27,28,31)
InChIKeyISFAMWWSXJNYFQ-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.85
Rot. Bonds5

About 4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide

4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide (PubChem CID 72699495) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide
PubChem CID72699495
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(F)cc3)nc3cc(C)ccc32)c1
InChIInChI=1S/C24H19FN4O2/c1-3-22(30)26-18-5-4-6-19(14-18)29-21-12-7-15(2)13-20(21)27-24(29)28-23(31)16-8-10-17(25)11-9-16/h3-14H,1H2,2H3,(H,26,30)(H,27,28,31)
InChIKeyISFAMWWSXJNYFQ-UHFFFAOYSA-N
XLogP4.85
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide
CID 145278638
N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72699742
4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide
CID 126738073
5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737334
5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737610
1-N-(4-fluorophenyl)-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109049357
N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
CID 126737302
4-fluoro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 696909
N-[3-[3-[4-(4-methylphenyl)phenyl]-2-oxo-5,6-dihydroimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
CID 145296036
N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72700005
4-methyl-N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 7294842
N-(3-acetylphenyl)-2-methyl-1-phenylbenzimidazole-5-carboxamide
CID 40723784

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide (CID 72699495) is 4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(F)cc3)nc3cc(C)ccc32)c1.
What is the InChIKey of 4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide?
The InChIKey is ISFAMWWSXJNYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-3-22(30)26-18-5-4-6-19(14-18)29-21-12-7-15(2)13-20(21)27-24(29)28-23(31)16-8-10-17(25)11-9-16/h3-14H,1H2,2H3,(H,26,30)(H,27,28,31).
What are the key properties of 4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide?
4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide has a molecular weight of 414.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 72699495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).