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

C19H13F4N5O — CID 118962153

IUPACN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C19H13F4N5O/c20-16-7-13(1-4-14(16)9-24)11-28-25-10-17(27-28)26-18(29)8-12-2-5-15(6-3-12)19(21,22)23/h1-7,10H,8,11H2,(H,26,27,29)
InChIKeyQUMOTGKQNZJMNA-UHFFFAOYSA-N
MW403.34 g/mol
LogP3.54
Rot. Bonds5

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

N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 118962153) has the molecular formula C19H13F4N5O and a molecular weight of 403.34 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID118962153
Molecular FormulaC19H13F4N5O
Molecular Weight403.34 g/mol
Exact Mass403.11
IUPAC NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n2)cc1F
InChIInChI=1S/C19H13F4N5O/c20-16-7-13(1-4-14(16)9-24)11-28-25-10-17(27-28)26-18(29)8-12-2-5-15(6-3-12)19(21,22)23/h1-7,10H,8,11H2,(H,26,27,29)
InChIKeyQUMOTGKQNZJMNA-UHFFFAOYSA-N
XLogP3.54
TPSA83.60 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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 118962153) is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is N#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n2)cc1F.
What is the InChIKey of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QUMOTGKQNZJMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5O/c20-16-7-13(1-4-14(16)9-24)11-28-25-10-17(27-28)26-18(29)8-12-2-5-15(6-3-12)19(21,22)23/h1-7,10H,8,11H2,(H,26,27,29).
What are the key properties of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[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 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 118962153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).