4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide

C20H14F6N6O — CID 139361025

IUPAC4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide
SMILESCn1cnnc1C(F)(F)C(F)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIInChI=1S/C20H14F6N6O/c1-32-9-27-31-18(32)19(22,23)15(21)10-4-2-5-11(8-10)28-17(33)16-29-13-7-3-6-12(14(13)30-16)20(24,25)26/h2-9,15H,1H3,(H,28,33)(H,29,30)
InChIKeyRUYBBKDSHAWBIK-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.77
Rot. Bonds5

About 4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide

4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide (PubChem CID 139361025) has the molecular formula C20H14F6N6O and a molecular weight of 468.36 g/mol. Its IUPAC name is 4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide
PubChem CID139361025
Molecular FormulaC20H14F6N6O
Molecular Weight468.36 g/mol
Exact Mass468.11
IUPAC Name4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide
SMILESCn1cnnc1C(F)(F)C(F)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIInChI=1S/C20H14F6N6O/c1-32-9-27-31-18(32)19(22,23)15(21)10-4-2-5-11(8-10)28-17(33)16-29-13-7-3-6-12(14(13)30-16)20(24,25)26/h2-9,15H,1H3,(H,28,33)(H,29,30)
InChIKeyRUYBBKDSHAWBIK-UHFFFAOYSA-N
XLogP4.77
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide (CID 139361025) is 4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide is Cn1cnnc1C(F)(F)C(F)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1.
What is the InChIKey of 4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is RUYBBKDSHAWBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N6O/c1-32-9-27-31-18(32)19(22,23)15(21)10-4-2-5-11(8-10)28-17(33)16-29-13-7-3-6-12(14(13)30-16)20(24,25)26/h2-9,15H,1H3,(H,28,33)(H,29,30).
What are the key properties of 4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide?
4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 468.36 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-N-[3-[1,2,2-trifluoro-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 139361025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).