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

C22H19F3N6O2 — CID 139349848

IUPACN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3nc4c(C(F)(F)F)cccc4[nH]3)c2)COC1
InChIInChI=1S/C22H19F3N6O2/c1-31-12-26-30-17(31)9-21(10-33-11-21)13-4-2-5-14(8-13)27-20(32)19-28-16-7-3-6-15(18(16)29-19)22(23,24)25/h2-8,12H,9-11H2,1H3,(H,27,32)(H,28,29)
InChIKeyDWQVSSPSTIEBOY-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.47
Rot. Bonds5

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

N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide (PubChem CID 139349848) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
PubChem CID139349848
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC NameN-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3nc4c(C(F)(F)F)cccc4[nH]3)c2)COC1
InChIInChI=1S/C22H19F3N6O2/c1-31-12-26-30-17(31)9-21(10-33-11-21)13-4-2-5-14(8-13)27-20(32)19-28-16-7-3-6-15(18(16)29-19)22(23,24)25/h2-8,12H,9-11H2,1H3,(H,27,32)(H,28,29)
InChIKeyDWQVSSPSTIEBOY-UHFFFAOYSA-N
XLogP3.47
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
CID 139360336
4-cyclopropyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide
CID 139360374
N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
CID 139360579
6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]methyl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole
CID 177645381
N-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-(trifluoromethyl)-1H-imidazole-2-carboxamide
CID 164869410
N-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-(trifluoromethyl)-1H-imidazole-2-carboxamide
CID 164869471
4-(trifluoromethyl)-N-[3-[1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-1H-benzimidazole-2-carboxamide
CID 139350901
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
[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 166556251
6-bromo-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole
CID 166556490
6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole
CID 166556703

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide (CID 139349848) is N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide is Cn1cnnc1CC1(c2cccc(NC(=O)c3nc4c(C(F)(F)F)cccc4[nH]3)c2)COC1.
What is the InChIKey of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
The InChIKey is DWQVSSPSTIEBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-31-12-26-30-17(31)9-21(10-33-11-21)13-4-2-5-14(8-13)27-20(32)19-28-16-7-3-6-15(18(16)29-19)22(23,24)25/h2-8,12H,9-11H2,1H3,(H,27,32)(H,28,29).
What are the key properties of N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide?
N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide has a molecular weight of 456.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 139349848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).