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

C21H19F3N6O — CID 139360579

IUPACN-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
SMILESC[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIInChI=1S/C21H19F3N6O/c1-12(9-17-29-25-11-30(17)2)13-5-3-6-14(10-13)26-20(31)19-27-16-8-4-7-15(18(16)28-19)21(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,26,31)(H,27,28)/t12-/m1/s1
InChIKeyUQTCYZMFLJMMQW-GFCCVEGCSA-N
MW428.42 g/mol
LogP4.31
Rot. Bonds5

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

N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide (PubChem CID 139360579) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
PubChem CID139360579
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC NameN-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
SMILESC[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIInChI=1S/C21H19F3N6O/c1-12(9-17-29-25-11-30(17)2)13-5-3-6-14(10-13)26-20(31)19-27-16-8-4-7-15(18(16)28-19)21(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,26,31)(H,27,28)/t12-/m1/s1
InChIKeyUQTCYZMFLJMMQW-GFCCVEGCSA-N
XLogP4.31
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide (CID 139360579) is N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide is C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1.
What is the InChIKey of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The InChIKey is UQTCYZMFLJMMQW-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-12(9-17-29-25-11-30(17)2)13-5-3-6-14(10-13)26-20(31)19-27-16-8-4-7-15(18(16)28-19)21(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,26,31)(H,27,28)/t12-/m1/s1.
What are the key properties of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 139360579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).