N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide

C23H15F3N6O — CID 167948033

IUPACN-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide
SMILESCc1cc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C23H15F3N6O/c1-13-11-19(29-22-30-21(23(24,25)26)31-32(13)22)28-20(33)16-12-18(14-7-3-2-4-8-14)27-17-10-6-5-9-15(16)17/h2-12H,1H3,(H,28,29,30,31,33)
InChIKeyXNHILGYEBYXHRI-UHFFFAOYSA-N
MW448.41 g/mol
LogP4.92
Rot. Bonds3

About N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide

N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide (PubChem CID 167948033) has the molecular formula C23H15F3N6O and a molecular weight of 448.41 g/mol. Its IUPAC name is N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide
PubChem CID167948033
Molecular FormulaC23H15F3N6O
Molecular Weight448.41 g/mol
Exact Mass448.13
IUPAC NameN-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide
SMILESCc1cc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C23H15F3N6O/c1-13-11-19(29-22-30-21(23(24,25)26)31-32(13)22)28-20(33)16-12-18(14-7-3-2-4-8-14)27-17-10-6-5-9-15(16)17/h2-12H,1H3,(H,28,29,30,31,33)
InChIKeyXNHILGYEBYXHRI-UHFFFAOYSA-N
XLogP4.92
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide (CID 167948033) is N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide is Cc1cc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)nc2nc(C(F)(F)F)nn12.
What is the InChIKey of N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide?
The InChIKey is XNHILGYEBYXHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O/c1-13-11-19(29-22-30-21(23(24,25)26)31-32(13)22)28-20(33)16-12-18(14-7-3-2-4-8-14)27-17-10-6-5-9-15(16)17/h2-12H,1H3,(H,28,29,30,31,33).
What are the key properties of N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide?
N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide has a molecular weight of 448.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 167948033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).