3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C25H20F3N3O3 — CID 166420789

IUPAC3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESC=CC(=O)Nc1ccccc1CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H20F3N3O3/c1-2-22(32)31-21-12-4-3-7-16(21)14-23(33)29-19-10-5-8-17(13-19)24(34)30-20-11-6-9-18(15-20)25(26,27)28/h2-13,15H,1,14H2,(H,29,33)(H,30,34)(H,31,32)
InChIKeyNALCXHNUMXPQAL-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.26
Rot. Bonds7

About 3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 166420789) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID166420789
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESC=CC(=O)Nc1ccccc1CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H20F3N3O3/c1-2-22(32)31-21-12-4-3-7-16(21)14-23(33)29-19-10-5-8-17(13-19)24(34)30-20-11-6-9-18(15-20)25(26,27)28/h2-13,15H,1,14H2,(H,29,33)(H,30,34)(H,31,32)
InChIKeyNALCXHNUMXPQAL-UHFFFAOYSA-N
XLogP5.26
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-chlorophenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18289509
3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54795446
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3-[[2-(2-methoxyanilino)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54817220
2-[[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]amino]benzamide
CID 54811786
3-[[2-(2,3-dimethylanilino)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54815970
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125735
3-[[2-(naphthalen-1-ylamino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54841601
3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4858287

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 166420789) is 3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is C=CC(=O)Nc1ccccc1CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NALCXHNUMXPQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c1-2-22(32)31-21-12-4-3-7-16(21)14-23(33)29-19-10-5-8-17(13-19)24(34)30-20-11-6-9-18(15-20)25(26,27)28/h2-13,15H,1,14H2,(H,29,33)(H,30,34)(H,31,32).
What are the key properties of 3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 467.45 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 166420789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).