4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C24H19F3N8O2 — CID 11352703

IUPAC4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(OC(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C24H19F3N8O2/c1-34-20-5-3-2-4-19(20)28-23(34)35(17-10-12-18(13-11-17)37-24(25,26)27)14-15-6-8-16(9-7-15)21(36)29-22-30-32-33-31-22/h2-13H,14H2,1H3,(H2,29,30,31,32,33,36)
InChIKeyVXTYNEMWNNCRQD-UHFFFAOYSA-N
MW508.46 g/mol
LogP4.58
Rot. Bonds7

About 4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11352703) has the molecular formula C24H19F3N8O2 and a molecular weight of 508.46 g/mol. Its IUPAC name is 4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11352703
Molecular FormulaC24H19F3N8O2
Molecular Weight508.46 g/mol
Exact Mass508.16
IUPAC Name4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(OC(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C24H19F3N8O2/c1-34-20-5-3-2-4-19(20)28-23(34)35(17-10-12-18(13-11-17)37-24(25,26)27)14-15-6-8-16(9-7-15)21(36)29-22-30-32-33-31-22/h2-13H,14H2,1H3,(H2,29,30,31,32,33,36)
InChIKeyVXTYNEMWNNCRQD-UHFFFAOYSA-N
XLogP4.58
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11352703) is 4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is Cn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(OC(F)(F)F)cc2)nc2ccccc21.
What is the InChIKey of 4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VXTYNEMWNNCRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O2/c1-34-20-5-3-2-4-19(20)28-23(34)35(17-10-12-18(13-11-17)37-24(25,26)27)14-15-6-8-16(9-7-15)21(36)29-22-30-32-33-31-22/h2-13H,14H2,1H3,(H2,29,30,31,32,33,36).
What are the key properties of 4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 508.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(1-methylbenzimidazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11352703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).