2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

C21H22F3N5O2 — CID 37116926

IUPAC2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCN(CCCOc1ccccc1)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C21H22F3N5O2/c1-28(10-5-11-31-17-6-3-2-4-7-17)13-20(30)27-18-12-16(21(22,23)24)8-9-19(18)29-15-25-14-26-29/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3,(H,27,30)
InChIKeyRAXWWQMJYMXPKQ-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.63
Rot. Bonds9

About 2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 37116926) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID37116926
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCN(CCCOc1ccccc1)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C21H22F3N5O2/c1-28(10-5-11-31-17-6-3-2-4-7-17)13-20(30)27-18-12-16(21(22,23)24)8-9-19(18)29-15-25-14-26-29/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3,(H,27,30)
InChIKeyRAXWWQMJYMXPKQ-UHFFFAOYSA-N
XLogP3.63
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8692735
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 27250200
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9045876
N-(2-methylphenyl)-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]-propylamino]acetamide
CID 27221691
2-(2-propoxyphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 16549157
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-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid
CID 124683822
2-[methyl(3-phenoxypropyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26600684
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9132535
3-phenylmethoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24685517

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 37116926) is 2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is CN(CCCOc1ccccc1)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RAXWWQMJYMXPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-28(10-5-11-31-17-6-3-2-4-7-17)13-20(30)27-18-12-16(21(22,23)24)8-9-19(18)29-15-25-14-26-29/h2-4,6-9,12,14-15H,5,10-11,13H2,1H3,(H,27,30).
What are the key properties of 2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 433.43 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 37116926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).