6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide

C20H13F3N8O — CID 71150443

IUPAC6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide
SMILESNC(=O)c1nc2ccc(-c3nccc4nc(Nc5ccc(C(F)(F)F)cc5)nn34)cc2[nH]1
InChIInChI=1S/C20H13F3N8O/c21-20(22,23)11-2-4-12(5-3-11)26-19-29-15-7-8-25-18(31(15)30-19)10-1-6-13-14(9-10)28-17(27-13)16(24)32/h1-9H,(H2,24,32)(H,26,30)(H,27,28)
InChIKeyDBGGWLUMEQNBIG-UHFFFAOYSA-N
MW438.37 g/mol
LogP3.53
Rot. Bonds4

About 6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide

6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 71150443) has the molecular formula C20H13F3N8O and a molecular weight of 438.37 g/mol. Its IUPAC name is 6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide
PubChem CID71150443
Molecular FormulaC20H13F3N8O
Molecular Weight438.37 g/mol
Exact Mass438.12
IUPAC Name6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide
SMILESNC(=O)c1nc2ccc(-c3nccc4nc(Nc5ccc(C(F)(F)F)cc5)nn34)cc2[nH]1
InChIInChI=1S/C20H13F3N8O/c21-20(22,23)11-2-4-12(5-3-11)26-19-29-15-7-8-25-18(31(15)30-19)10-1-6-13-14(9-10)28-17(27-13)16(24)32/h1-9H,(H2,24,32)(H,26,30)(H,27,28)
InChIKeyDBGGWLUMEQNBIG-UHFFFAOYSA-N
XLogP3.53
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide (CID 71150443) is 6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide is NC(=O)c1nc2ccc(-c3nccc4nc(Nc5ccc(C(F)(F)F)cc5)nn34)cc2[nH]1.
What is the InChIKey of 6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide?
The InChIKey is DBGGWLUMEQNBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N8O/c21-20(22,23)11-2-4-12(5-3-11)26-19-29-15-7-8-25-18(31(15)30-19)10-1-6-13-14(9-10)28-17(27-13)16(24)32/h1-9H,(H2,24,32)(H,26,30)(H,27,28).
What are the key properties of 6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide?
6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 438.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 71150443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).