N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide

C25H22ClF3N4O3 — CID 163890695

IUPACN-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide
SMILESCc1ccc(NC(=O)C(NC(=O)c2ccc(NC(=O)NCC(F)(F)F)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H22ClF3N4O3/c1-15-7-10-19(13-20(15)26)31-23(35)21(16-5-3-2-4-6-16)33-22(34)17-8-11-18(12-9-17)32-24(36)30-14-25(27,28)29/h2-13,21H,14H2,1H3,(H,31,35)(H,33,34)(H2,30,32,36)
InChIKeyQBGSAPRXYJOICG-UHFFFAOYSA-N
MW518.92 g/mol
LogP5.44
Rot. Bonds7

About N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide

N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide (PubChem CID 163890695) has the molecular formula C25H22ClF3N4O3 and a molecular weight of 518.92 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide
PubChem CID163890695
Molecular FormulaC25H22ClF3N4O3
Molecular Weight518.92 g/mol
Exact Mass518.13
IUPAC NameN-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide
SMILESCc1ccc(NC(=O)C(NC(=O)c2ccc(NC(=O)NCC(F)(F)F)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H22ClF3N4O3/c1-15-7-10-19(13-20(15)26)31-23(35)21(16-5-3-2-4-6-16)33-22(34)17-8-11-18(12-9-17)32-24(36)30-14-25(27,28)29/h2-13,21H,14H2,1H3,(H,31,35)(H,33,34)(H2,30,32,36)
InChIKeyQBGSAPRXYJOICG-UHFFFAOYSA-N
XLogP5.44
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide with MolForge

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Related Compounds

3-[(2-benzamido-2-phenylacetyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 71685503
N-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]benzamide
CID 24638933
N-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]benzamide
CID 15658553
1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea
CID 114383867
(2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide
CID 9357599
N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
N-(2-anilino-2-oxo-1-phenylethyl)-4-ethylbenzamide
CID 55726687
4-fluoro-N-[(1S)-2-[4-(hydroxyamino)anilino]-2-oxo-1-phenylethyl]benzamide
CID 72705119
2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115429858
N-benzyl-4-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]oxybenzamide
CID 7709326
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide?
The IUPAC name of N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide (CID 163890695) is N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide?
The canonical SMILES for N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide is Cc1ccc(NC(=O)C(NC(=O)c2ccc(NC(=O)NCC(F)(F)F)cc2)c2ccccc2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide?
The InChIKey is QBGSAPRXYJOICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3/c1-15-7-10-19(13-20(15)26)31-23(35)21(16-5-3-2-4-6-16)33-22(34)17-8-11-18(12-9-17)32-24(36)30-14-25(27,28)29/h2-13,21H,14H2,1H3,(H,31,35)(H,33,34)(H2,30,32,36).
What are the key properties of N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide?
N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide has a molecular weight of 518.92 g/mol, XLogP of 5.44, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-(2,2,2-trifluoroethylcarbamoylamino)benzamide is sourced from PubChem (CID 163890695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).