N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide

C23H16F3N3O3 — CID 55909495

IUPACN-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1cccc2c1OCO2
InChIInChI=1S/C23H16F3N3O3/c24-23(25,26)22-27-16-10-9-14(11-17(16)28-22)19(13-5-2-1-3-6-13)29-21(30)15-7-4-8-18-20(15)32-12-31-18/h1-11,19H,12H2,(H,27,28)(H,29,30)
InChIKeyZOVMLOPHJKZLAB-UHFFFAOYSA-N
MW439.39 g/mol
LogP4.83
Rot. Bonds4

About N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide

N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 55909495) has the molecular formula C23H16F3N3O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID55909495
Molecular FormulaC23H16F3N3O3
Molecular Weight439.39 g/mol
Exact Mass439.11
IUPAC NameN-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1cccc2c1OCO2
InChIInChI=1S/C23H16F3N3O3/c24-23(25,26)22-27-16-10-9-14(11-17(16)28-22)19(13-5-2-1-3-6-13)29-21(30)15-7-4-8-18-20(15)32-12-31-18/h1-11,19H,12H2,(H,27,28)(H,29,30)
InChIKeyZOVMLOPHJKZLAB-UHFFFAOYSA-N
XLogP4.83
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-3,4-dimethoxybenzamide
CID 751094
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090030
3,4-dimethoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 1262390
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4236237
3-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731559
3-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-ethylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731560
4-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731883
4-((4-(benzo[d][1,3]dioxol-5-yl)-5-(6-ethylpyridin-2-yl)-1H-imidazol-2-yl)methylamino)benzamide
CID 16731884
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(3-methoxybiphenyl-4-yl)methanone
CID 44565606
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-methoxybenzamide
CID 663726
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-methoxybenzamide
CID 3546208
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)-1H-benzimidazole-5-carboxamide
CID 3655847

Frequently Asked Questions

What is the IUPAC name of N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide (CID 55909495) is N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide is O=C(NC(c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1cccc2c1OCO2.
What is the InChIKey of N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is ZOVMLOPHJKZLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3/c24-23(25,26)22-27-16-10-9-14(11-17(16)28-22)19(13-5-2-1-3-6-13)29-21(30)15-7-4-8-18-20(15)32-12-31-18/h1-11,19H,12H2,(H,27,28)(H,29,30).
What are the key properties of N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 439.39 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55909495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).