3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C27H27F3N4O3 — CID 54844325

IUPAC3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=O)CNc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C27H27F3N4O3/c1-3-17(2)32-25(36)19-8-5-11-22(14-19)33-24(35)16-31-21-10-4-7-18(13-21)26(37)34-23-12-6-9-20(15-23)27(28,29)30/h4-15,17,31H,3,16H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)
InChIKeyDUMRHQBLXKENCI-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.54
Rot. Bonds9

About 3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 54844325) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID54844325
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=O)CNc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C27H27F3N4O3/c1-3-17(2)32-25(36)19-8-5-11-22(14-19)33-24(35)16-31-21-10-4-7-18(13-21)26(37)34-23-12-6-9-20(15-23)27(28,29)30/h4-15,17,31H,3,16H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)
InChIKeyDUMRHQBLXKENCI-UHFFFAOYSA-N
XLogP5.54
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 ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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-tert-butylbenzamide
CID 54844628
3-[[2-(3-acetamidoanilino)acetyl]amino]-N-butan-2-ylbenzamide
CID 54831805
N-butan-2-yl-3-[[2-[3-(2,2-dimethylpropanoylamino)anilino]acetyl]amino]benzamide
CID 54835547
N-butan-2-yl-3-[[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54835251
3-[[2-[4-(2-methylpropanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54833107
3-[[2-[4-(3-methylbutanoylamino)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54832794
N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
CID 54840381
N-butan-2-yl-3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54834956
N-butan-2-yl-3-[[2-(4-methylanilino)-2-oxoethyl]amino]benzamide
CID 54834919
N-butan-2-yl-3-[[2-(3,5-dimethylanilino)acetyl]amino]benzamide
CID 54813452
N-tert-butyl-3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 54833776

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 54844325) is 3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is CCC(C)NC(=O)c1cccc(NC(=O)CNc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DUMRHQBLXKENCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-3-17(2)32-25(36)19-8-5-11-22(14-19)33-24(35)16-31-21-10-4-7-18(13-21)26(37)34-23-12-6-9-20(15-23)27(28,29)30/h4-15,17,31H,3,16H2,1-2H3,(H,32,36)(H,33,35)(H,34,37).
What are the key properties of 3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 512.53 g/mol, XLogP of 5.54, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54844325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).