2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide

C18H16F3N5O2 — CID 121022039

IUPAC2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide
SMILESO=C(NCc1nnc2n1CCC(C(F)(F)F)C2)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C18H16F3N5O2/c19-18(20,21)10-5-6-26-14(7-10)24-25-15(26)9-22-17(28)12-8-16(27)23-13-4-2-1-3-11(12)13/h1-4,8,10H,5-7,9H2,(H,22,28)(H,23,27)
InChIKeyIDFQZGOMIHVMRK-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.17
Rot. Bonds3

About 2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide

2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide (PubChem CID 121022039) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide
PubChem CID121022039
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide
SMILESO=C(NCc1nnc2n1CCC(C(F)(F)F)C2)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C18H16F3N5O2/c19-18(20,21)10-5-6-26-14(7-10)24-25-15(26)9-22-17(28)12-8-16(27)23-13-4-2-1-3-11(12)13/h1-4,8,10H,5-7,9H2,(H,22,28)(H,23,27)
InChIKeyIDFQZGOMIHVMRK-UHFFFAOYSA-N
XLogP2.17
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide?
The IUPAC name of 2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide (CID 121022039) is 2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide.
What is the SMILES notation for 2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide?
The canonical SMILES for 2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide is O=C(NCc1nnc2n1CCC(C(F)(F)F)C2)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of 2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide?
The InChIKey is IDFQZGOMIHVMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c19-18(20,21)10-5-6-26-14(7-10)24-25-15(26)9-22-17(28)12-8-16(27)23-13-4-2-1-3-11(12)13/h1-4,8,10H,5-7,9H2,(H,22,28)(H,23,27).
What are the key properties of 2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide?
2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide has a molecular weight of 391.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1H-quinoline-4-carboxamide is sourced from PubChem (CID 121022039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).