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

C21H17F3N6O — CID 139360336

IUPACN-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
SMILESCn1cnnc1[C@@H]1C[C@@H]1c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIInChI=1S/C21H17F3N6O/c1-30-10-25-29-19(30)14-9-13(14)11-4-2-5-12(8-11)26-20(31)18-27-16-7-3-6-15(17(16)28-18)21(22,23)24/h2-8,10,13-14H,9H2,1H3,(H,26,31)(H,27,28)/t13-,14-/m1/s1
InChIKeyJTHLGCZMRQAPGA-ZIAGYGMSSA-N
MW426.40 g/mol
LogP4.23
Rot. Bonds4

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

N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide (PubChem CID 139360336) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
PubChem CID139360336
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC NameN-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
SMILESCn1cnnc1[C@@H]1C[C@@H]1c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIInChI=1S/C21H17F3N6O/c1-30-10-25-29-19(30)14-9-13(14)11-4-2-5-12(8-11)26-20(31)18-27-16-7-3-6-15(17(16)28-18)21(22,23)24/h2-8,10,13-14H,9H2,1H3,(H,26,31)(H,27,28)/t13-,14-/m1/s1
InChIKeyJTHLGCZMRQAPGA-ZIAGYGMSSA-N
XLogP4.23
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide (CID 139360336) is N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide is Cn1cnnc1[C@@H]1C[C@@H]1c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1.
What is the InChIKey of N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The InChIKey is JTHLGCZMRQAPGA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-30-10-25-29-19(30)14-9-13(14)11-4-2-5-12(8-11)26-20(31)18-27-16-7-3-6-15(17(16)28-18)21(22,23)24/h2-8,10,13-14H,9H2,1H3,(H,26,31)(H,27,28)/t13-,14-/m1/s1.
What are the key properties of N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide has a molecular weight of 426.40 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 139360336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).