N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide

C26H25ClF3N3O2 — CID 4518590

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C26H25ClF3N3O2/c1-16-8-7-9-17(2)23(16)32-22(34)15-33(3)24(18-10-5-4-6-11-18)25(35)31-19-12-13-21(27)20(14-19)26(28,29)30/h4-14,24H,15H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyZOWLFKXVQPMSME-UHFFFAOYSA-N
MW503.95 g/mol
LogP6.23
Rot. Bonds7

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide (PubChem CID 4518590) has the molecular formula C26H25ClF3N3O2 and a molecular weight of 503.95 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide
PubChem CID4518590
Molecular FormulaC26H25ClF3N3O2
Molecular Weight503.95 g/mol
Exact Mass503.16
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C26H25ClF3N3O2/c1-16-8-7-9-17(2)23(16)32-22(34)15-33(3)24(18-10-5-4-6-11-18)25(35)31-19-12-13-21(27)20(14-19)26(28,29)30/h4-14,24H,15H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyZOWLFKXVQPMSME-UHFFFAOYSA-N
XLogP6.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.95
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1-phenylethylamino)acetamide
CID 84867134
(2R)-N-carbamoyl-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 38349898
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-cyanophenyl)propanamide
CID 46561910
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 2898694
(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide
CID 2462077
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
2-[benzyl(propan-2-yl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 109005704
2-[benzylsulfonyl(methyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 26528259
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2608978
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2542503
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-methylphenoxy)butanamide
CID 43886287
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 2498774

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide (CID 4518590) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide is Cc1cccc(C)c1NC(=O)CN(C)C(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide?
The InChIKey is ZOWLFKXVQPMSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O2/c1-16-8-7-9-17(2)23(16)32-22(34)15-33(3)24(18-10-5-4-6-11-18)25(35)31-19-12-13-21(27)20(14-19)26(28,29)30/h4-14,24H,15H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide has a molecular weight of 503.95 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-phenylacetamide is sourced from PubChem (CID 4518590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).