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

C20H17F3N4O3 — CID 2710541

IUPAC2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCCC(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C20H17F3N4O3/c1-2-18(28)13-3-6-15(7-4-13)30-10-19(29)26-16-9-14(20(21,22)23)5-8-17(16)27-12-24-11-25-27/h3-9,11-12H,2,10H2,1H3,(H,26,29)
InChIKeyMHDKWQSRHKGBCL-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.90
Rot. Bonds7

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

2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 2710541) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID2710541
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCCC(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C20H17F3N4O3/c1-2-18(28)13-3-6-15(7-4-13)30-10-19(29)26-16-9-14(20(21,22)23)5-8-17(16)27-12-24-11-25-27/h3-9,11-12H,2,10H2,1H3,(H,26,29)
InChIKeyMHDKWQSRHKGBCL-UHFFFAOYSA-N
XLogP3.90
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 2710541) is 2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is CCC(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1.
What is the InChIKey of 2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MHDKWQSRHKGBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-2-18(28)13-3-6-15(7-4-13)30-10-19(29)26-16-9-14(20(21,22)23)5-8-17(16)27-12-24-11-25-27/h3-9,11-12H,2,10H2,1H3,(H,26,29).
What are the key properties of 2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 418.38 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propanoylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2710541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).