2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

C21H22F3N5O — CID 9045876

IUPAC2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(CN(C)CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(C)c1
InChIInChI=1S/C21H22F3N5O/c1-14-4-5-16(15(2)8-14)10-28(3)11-20(30)27-18-9-17(21(22,23)24)6-7-19(18)29-13-25-12-26-29/h4-9,12-13H,10-11H2,1-3H3,(H,27,30)
InChIKeyGKKTTZDBMNHJJC-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.97
Rot. Bonds6

About 2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 9045876) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID9045876
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(CN(C)CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(C)c1
InChIInChI=1S/C21H22F3N5O/c1-14-4-5-16(15(2)8-14)10-28(3)11-20(30)27-18-9-17(21(22,23)24)6-7-19(18)29-13-25-12-26-29/h4-9,12-13H,10-11H2,1-3H3,(H,27,30)
InChIKeyGKKTTZDBMNHJJC-UHFFFAOYSA-N
XLogP3.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 55621377
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8692735
2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34967526
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 37116926
N-(2-methylphenyl)-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]-propylamino]acetamide
CID 27221691
2-(2-chloro-5-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8934525
2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid
CID 124683822
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 30442229
N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 37205591
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34980681

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 9045876) is 2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is Cc1ccc(CN(C)CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GKKTTZDBMNHJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-14-4-5-16(15(2)8-14)10-28(3)11-20(30)27-18-9-17(21(22,23)24)6-7-19(18)29-13-25-12-26-29/h4-9,12-13H,10-11H2,1-3H3,(H,27,30).
What are the key properties of 2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 417.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9045876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).