N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide

C25H22F4N2O2 — CID 52638951

IUPACN-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
SMILESCc1ccc(CCC(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C25H22F4N2O2/c1-15-3-4-17(16(2)13-15)7-12-23(32)31-22-11-10-20(14-21(22)25(27,28)29)30-24(33)18-5-8-19(26)9-6-18/h3-6,8-11,13-14H,7,12H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyGNIMXULGUMTDAX-UHFFFAOYSA-N
MW458.46 g/mol
LogP6.28
Rot. Bonds6

About N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide

N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide (PubChem CID 52638951) has the molecular formula C25H22F4N2O2 and a molecular weight of 458.46 g/mol. Its IUPAC name is N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
PubChem CID52638951
Molecular FormulaC25H22F4N2O2
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC NameN-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
SMILESCc1ccc(CCC(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C25H22F4N2O2/c1-15-3-4-17(16(2)13-15)7-12-23(32)31-22-11-10-20(14-21(22)25(27,28)29)30-24(33)18-5-8-19(26)9-6-18/h3-6,8-11,13-14H,7,12H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyGNIMXULGUMTDAX-UHFFFAOYSA-N
XLogP6.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-[4-[4-(4-methylphenyl)butanoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 55777625
N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 18273140
4-fluoro-N-[4-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55699425
4-fluoro-N-[4-[3-(2-oxo-1-pyridinyl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 78885374
4-N-(2,4-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049592
N-[4-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 55764258
N-[4-[(4-fluorobenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 55782346
N-[4-[3-(4-fluorophenyl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 18272984
4-fluoro-N-[4-[[2-(3-methoxyphenoxy)acetyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 112845502
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073
N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 60537249
N-[4-[3-(2,4-dimethylphenyl)propanoylamino]phenyl]-2,2-dimethylpropanamide
CID 24647268

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide (CID 52638951) is N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide is Cc1ccc(CCC(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2C(F)(F)F)c(C)c1.
What is the InChIKey of N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide?
The InChIKey is GNIMXULGUMTDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O2/c1-15-3-4-17(16(2)13-15)7-12-23(32)31-22-11-10-20(14-21(22)25(27,28)29)30-24(33)18-5-8-19(26)9-6-18/h3-6,8-11,13-14H,7,12H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide?
N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide has a molecular weight of 458.46 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,4-dimethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 52638951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).