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

C21H16F6N6O — CID 139350900

IUPAC4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide
SMILESCn1cnnc1C(F)(F)[C@](C)(F)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIInChI=1S/C21H16F6N6O/c1-19(22,20(23,24)18-32-28-10-33(18)2)11-5-3-6-12(9-11)29-17(34)16-30-14-8-4-7-13(15(14)31-16)21(25,26)27/h3-10H,1-2H3,(H,29,34)(H,30,31)/t19-/m1/s1
InChIKeyQPUYAWSYQUAWEF-LJQANCHMSA-N
MW482.39 g/mol
LogP4.94
Rot. Bonds5

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

4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide (PubChem CID 139350900) has the molecular formula C21H16F6N6O and a molecular weight of 482.39 g/mol. Its IUPAC name is 4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide
PubChem CID139350900
Molecular FormulaC21H16F6N6O
Molecular Weight482.39 g/mol
Exact Mass482.13
IUPAC Name4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide
SMILESCn1cnnc1C(F)(F)[C@](C)(F)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIInChI=1S/C21H16F6N6O/c1-19(22,20(23,24)18-32-28-10-33(18)2)11-5-3-6-12(9-11)29-17(34)16-30-14-8-4-7-13(15(14)31-16)21(25,26)27/h3-10H,1-2H3,(H,29,34)(H,30,31)/t19-/m1/s1
InChIKeyQPUYAWSYQUAWEF-LJQANCHMSA-N
XLogP4.94
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 54.94
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-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide (CID 139350900) is 4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide is Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1.
What is the InChIKey of 4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is QPUYAWSYQUAWEF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H16F6N6O/c1-19(22,20(23,24)18-32-28-10-33(18)2)11-5-3-6-12(9-11)29-17(34)16-30-14-8-4-7-13(15(14)31-16)21(25,26)27/h3-10H,1-2H3,(H,29,34)(H,30,31)/t19-/m1/s1.
What are the key properties of 4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide?
4-(trifluoromethyl)-N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 482.39 g/mol, XLogP of 4.94, 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-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 139350900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).