3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C26H25F3N4O3 — CID 54833107

IUPAC3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C26H25F3N4O3/c1-16(2)24(35)32-20-11-9-19(10-12-20)30-15-23(34)31-21-7-3-5-17(13-21)25(36)33-22-8-4-6-18(14-22)26(27,28)29/h3-14,16,30H,15H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyYRYYBBOEILMGEN-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.60
Rot. Bonds8

About 3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54833107) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID54833107
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C26H25F3N4O3/c1-16(2)24(35)32-20-11-9-19(10-12-20)30-15-23(34)31-21-7-3-5-17(13-21)25(36)33-22-8-4-6-18(14-22)26(27,28)29/h3-14,16,30H,15H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyYRYYBBOEILMGEN-UHFFFAOYSA-N
XLogP5.60
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54832794
3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833466
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844325
3-[[2-[4-[acetyl(methyl)amino]anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54811040
2-(4-propan-2-yloxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54822451
N-tert-butyl-3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 54833776
3-[[2-[4-(2-methylprop-2-enoxy)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54824250
3-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844347
3-[[2-(2,3-dimethylanilino)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54815970
3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54835179
N-(3-propan-2-yloxyphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833563
3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844272

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54833107) is 3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is CC(C)C(=O)Nc1ccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YRYYBBOEILMGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-16(2)24(35)32-20-11-9-19(10-12-20)30-15-23(34)31-21-7-3-5-17(13-21)25(36)33-22-8-4-6-18(14-22)26(27,28)29/h3-14,16,30H,15H2,1-2H3,(H,31,34)(H,32,35)(H,33,36).
What are the key properties of 3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 498.51 g/mol, XLogP of 5.60, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54833107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).