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

C27H27F3N4O3 — CID 54832794

IUPAC3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)CC(=O)Nc1ccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C27H27F3N4O3/c1-17(2)13-24(35)32-21-11-9-20(10-12-21)31-16-25(36)33-22-7-3-5-18(14-22)26(37)34-23-8-4-6-19(15-23)27(28,29)30/h3-12,14-15,17,31H,13,16H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyMTDQRUPIVBGFHS-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.99
Rot. Bonds9

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

3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54832794) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID54832794
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)CC(=O)Nc1ccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C27H27F3N4O3/c1-17(2)13-24(35)32-21-11-9-20(10-12-21)31-16-25(36)33-22-7-3-5-18(14-22)26(37)34-23-8-4-6-19(15-23)27(28,29)30/h3-12,14-15,17,31H,13,16H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyMTDQRUPIVBGFHS-UHFFFAOYSA-N
XLogP5.99
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54833107
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-(2,2-dimethylpropanoylamino)-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 33037592
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54832794) is 3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is CC(C)CC(=O)Nc1ccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MTDQRUPIVBGFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-17(2)13-24(35)32-21-11-9-20(10-12-21)31-16-25(36)33-22-7-3-5-18(14-22)26(37)34-23-8-4-6-19(15-23)27(28,29)30/h3-12,14-15,17,31H,13,16H2,1-2H3,(H,32,35)(H,33,36)(H,34,37).
What are the key properties of 3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 512.53 g/mol, XLogP of 5.99, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54832794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).