3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide

C26H20F3N3O2 — CID 68711475

IUPAC3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide
SMILESC=C(c1cc(C)c(NC(=O)c2cccc(NC(=O)c3ccc(C#N)cc3)c2)c(C)c1)C(F)(F)F
InChIInChI=1S/C26H20F3N3O2/c1-15-11-21(17(3)26(27,28)29)12-16(2)23(15)32-25(34)20-5-4-6-22(13-20)31-24(33)19-9-7-18(14-30)8-10-19/h4-13H,3H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyRBTWWHDIZVRZSR-UHFFFAOYSA-N
MW463.46 g/mol
LogP6.26
Rot. Bonds5

About 3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide

3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide (PubChem CID 68711475) has the molecular formula C26H20F3N3O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide
PubChem CID68711475
Molecular FormulaC26H20F3N3O2
Molecular Weight463.46 g/mol
Exact Mass463.15
IUPAC Name3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide
SMILESC=C(c1cc(C)c(NC(=O)c2cccc(NC(=O)c3ccc(C#N)cc3)c2)c(C)c1)C(F)(F)F
InChIInChI=1S/C26H20F3N3O2/c1-15-11-21(17(3)26(27,28)29)12-16(2)23(15)32-25(34)20-5-4-6-22(13-20)31-24(33)19-9-7-18(14-30)8-10-19/h4-13H,3H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyRBTWWHDIZVRZSR-UHFFFAOYSA-N
XLogP6.26
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide with MolForge

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Related Compounds

N-[3-[[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 59202070
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
3-[(4-cyanobenzoyl)amino]-N-cyclopropylbenzamide
CID 16567527
1-N-(4-cyanophenyl)-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 109050204
[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate
CID 87361726
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
4-cyano-N-(3-methylsulfanylphenyl)benzamide
CID 2665655
4-cyano-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64792528
4-cyano-N-[3-methyl-4-(trifluoromethylsulfonylamino)phenyl]benzamide
CID 155551960
ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate
CID 67757886
N-(4-cyanophenyl)-3-fluoro-4-methylbenzamide
CID 24694502
3-cyano-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 2649522

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide?
The IUPAC name of 3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide (CID 68711475) is 3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide?
The canonical SMILES for 3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide is C=C(c1cc(C)c(NC(=O)c2cccc(NC(=O)c3ccc(C#N)cc3)c2)c(C)c1)C(F)(F)F.
What is the InChIKey of 3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide?
The InChIKey is RBTWWHDIZVRZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O2/c1-15-11-21(17(3)26(27,28)29)12-16(2)23(15)32-25(34)20-5-4-6-22(13-20)31-24(33)19-9-7-18(14-30)8-10-19/h4-13H,3H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide?
3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide has a molecular weight of 463.46 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide is sourced from PubChem (CID 68711475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).