N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C26H21F3N4O2 — CID 72699742

IUPACN-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC/C=C/C(=O)Nc1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)c1
InChIInChI=1S/C26H21F3N4O2/c1-3-6-23(34)30-19-9-5-10-20(15-19)33-22-12-11-16(2)13-21(22)31-25(33)32-24(35)17-7-4-8-18(14-17)26(27,28)29/h3-15H,1-2H3,(H,30,34)(H,31,32,35)/b6-3+
InChIKeyJPRJPOBZKQBBPE-ZZXKWVIFSA-N
MW478.47 g/mol
LogP6.12
Rot. Bonds5

About N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 72699742) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID72699742
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC NameN-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC/C=C/C(=O)Nc1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)c1
InChIInChI=1S/C26H21F3N4O2/c1-3-6-23(34)30-19-9-5-10-20(15-19)33-22-12-11-16(2)13-21(22)31-25(33)32-24(35)17-7-4-8-18(14-17)26(27,28)29/h3-15H,1-2H3,(H,30,34)(H,31,32,35)/b6-3+
InChIKeyJPRJPOBZKQBBPE-ZZXKWVIFSA-N
XLogP6.12
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.12
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

4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide
CID 72699495
N-[1-(3-aminophenyl)-5-ethylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118118132
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[5-methyl-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118396001
N-[5-methyl-1-[(1S,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72700005
3-(2,4-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4615195
N-[3-[(2R)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 93124944
4-methyl-2-[2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]benzenesulfonic acid
CID 138620601
N-(1-cyclohexyl-5-fluorobenzimidazol-2-yl)-3-(trifluoromethyl)benzamide
CID 138656728
N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 154069981
N-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 26522930
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167994

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 72699742) is N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C/C=C/C(=O)Nc1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)c1.
What is the InChIKey of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is JPRJPOBZKQBBPE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-3-6-23(34)30-19-9-5-10-20(15-19)33-22-12-11-16(2)13-21(22)31-25(33)32-24(35)17-7-4-8-18(14-17)26(27,28)29/h3-15H,1-2H3,(H,30,34)(H,31,32,35)/b6-3+.
What are the key properties of N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 478.47 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 72699742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).