N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide

C27H19F3N6O — CID 134148381

IUPACN-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccncc2)c1-c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C27H19F3N6O/c28-27(29,30)22-9-6-20(7-10-22)26-25(19-12-14-31-15-13-19)34-35-36(26)17-24(37)33-23-11-8-21(16-32-23)18-4-2-1-3-5-18/h1-16H,17H2,(H,32,33,37)
InChIKeyDTFBWCIPUJAPJN-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.73
Rot. Bonds6

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

N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide (PubChem CID 134148381) has the molecular formula C27H19F3N6O and a molecular weight of 500.48 g/mol. Its IUPAC name is N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide
PubChem CID134148381
Molecular FormulaC27H19F3N6O
Molecular Weight500.48 g/mol
Exact Mass500.16
IUPAC NameN-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccncc2)c1-c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C27H19F3N6O/c28-27(29,30)22-9-6-20(7-10-22)26-25(19-12-14-31-15-13-19)34-35-36(26)17-24(37)33-23-11-8-21(16-32-23)18-4-2-1-3-5-18/h1-16H,17H2,(H,32,33,37)
InChIKeyDTFBWCIPUJAPJN-UHFFFAOYSA-N
XLogP5.73
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide?
The IUPAC name of N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide (CID 134148381) is N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide?
The canonical SMILES for N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide is O=C(Cn1nnc(-c2ccncc2)c1-c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2ccccc2)cn1.
What is the InChIKey of N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide?
The InChIKey is DTFBWCIPUJAPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O/c28-27(29,30)22-9-6-20(7-10-22)26-25(19-12-14-31-15-13-19)34-35-36(26)17-24(37)33-23-11-8-21(16-32-23)18-4-2-1-3-5-18/h1-16H,17H2,(H,32,33,37).
What are the key properties of N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide?
N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide has a molecular weight of 500.48 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenyl-2-pyridinyl)-2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetamide is sourced from PubChem (CID 134148381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).