1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide

C19H10F6N6O2 — CID 166527815

IUPAC1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)c1nnn(-c2cccc3c(=O)[nH]ccc23)c1C(F)(F)F
InChIInChI=1S/C19H10F6N6O2/c20-18(21,22)13-8-9(4-6-26-13)28-17(33)14-15(19(23,24)25)31(30-29-14)12-3-1-2-11-10(12)5-7-27-16(11)32/h1-8H,(H,27,32)(H,26,28,33)
InChIKeyNGUNNMMJRFRTKS-UHFFFAOYSA-N
MW468.32 g/mol
LogP3.79
Rot. Bonds3

About 1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide

1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide (PubChem CID 166527815) has the molecular formula C19H10F6N6O2 and a molecular weight of 468.32 g/mol. Its IUPAC name is 1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide
PubChem CID166527815
Molecular FormulaC19H10F6N6O2
Molecular Weight468.32 g/mol
Exact Mass468.08
IUPAC Name1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)c1nnn(-c2cccc3c(=O)[nH]ccc23)c1C(F)(F)F
InChIInChI=1S/C19H10F6N6O2/c20-18(21,22)13-8-9(4-6-26-13)28-17(33)14-15(19(23,24)25)31(30-29-14)12-3-1-2-11-10(12)5-7-27-16(11)32/h1-8H,(H,27,32)(H,26,28,33)
InChIKeyNGUNNMMJRFRTKS-UHFFFAOYSA-N
XLogP3.79
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.32
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide?
The IUPAC name of 1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide (CID 166527815) is 1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide?
The canonical SMILES for 1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide is O=C(Nc1ccnc(C(F)(F)F)c1)c1nnn(-c2cccc3c(=O)[nH]ccc23)c1C(F)(F)F.
What is the InChIKey of 1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide?
The InChIKey is NGUNNMMJRFRTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6N6O2/c20-18(21,22)13-8-9(4-6-26-13)28-17(33)14-15(19(23,24)25)31(30-29-14)12-3-1-2-11-10(12)5-7-27-16(11)32/h1-8H,(H,27,32)(H,26,28,33).
What are the key properties of 1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide?
1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide has a molecular weight of 468.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide is sourced from PubChem (CID 166527815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).