2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C19H13F4N5O — CID 150538072

IUPAC2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(C(C(N)=O)c3ccc(C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C19H13F4N5O/c20-15-7-11(1-2-13(15)8-24)10-28-26-9-16(27-28)17(18(25)29)12-3-5-14(6-4-12)19(21,22)23/h1-7,9,17H,10H2,(H2,25,29)
InChIKeyIFGWRQLPBQMYPD-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.97
Rot. Bonds5

About 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 150538072) has the molecular formula C19H13F4N5O and a molecular weight of 403.34 g/mol. Its IUPAC name is 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID150538072
Molecular FormulaC19H13F4N5O
Molecular Weight403.34 g/mol
Exact Mass403.11
IUPAC Name2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(C(C(N)=O)c3ccc(C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C19H13F4N5O/c20-15-7-11(1-2-13(15)8-24)10-28-26-9-16(27-28)17(18(25)29)12-3-5-14(6-4-12)19(21,22)23/h1-7,9,17H,10H2,(H2,25,29)
InChIKeyIFGWRQLPBQMYPD-UHFFFAOYSA-N
XLogP2.97
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 150538072) is 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is N#Cc1ccc(Cn2ncc(C(C(N)=O)c3ccc(C(F)(F)F)cc3)n2)cc1F.
What is the InChIKey of 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IFGWRQLPBQMYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5O/c20-15-7-11(1-2-13(15)8-24)10-28-26-9-16(27-28)17(18(25)29)12-3-5-14(6-4-12)19(21,22)23/h1-7,9,17H,10H2,(H2,25,29).
What are the key properties of 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 403.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 150538072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).