1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide

C26H30F3N5O3S — CID 146403516

IUPAC1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)nc1
InChIInChI=1S/C26H30F3N5O3S/c1-30-38(36,37)21-10-7-19(31-15-21)14-32-25(35)17-4-11-23-22(13-17)33-24(34(23)20-8-9-20)12-16-2-5-18(6-3-16)26(27,28)29/h4,7,10-11,13,15-16,18,20,30H,2-3,5-6,8-9,12,14H2,1H3,(H,32,35)
InChIKeyWKVNBJLQCBJAGF-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.52
Rot. Bonds8

About 1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide

1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide (PubChem CID 146403516) has the molecular formula C26H30F3N5O3S and a molecular weight of 549.62 g/mol. Its IUPAC name is 1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
PubChem CID146403516
Molecular FormulaC26H30F3N5O3S
Molecular Weight549.62 g/mol
Exact Mass549.20
IUPAC Name1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)nc1
InChIInChI=1S/C26H30F3N5O3S/c1-30-38(36,37)21-10-7-19(31-15-21)14-32-25(35)17-4-11-23-22(13-17)33-24(34(23)20-8-9-20)12-16-2-5-18(6-3-16)26(27,28)29/h4,7,10-11,13,15-16,18,20,30H,2-3,5-6,8-9,12,14H2,1H3,(H,32,35)
InChIKeyWKVNBJLQCBJAGF-UHFFFAOYSA-N
XLogP4.52
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide (CID 146403516) is 1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide is CNS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)nc1.
What is the InChIKey of 1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is WKVNBJLQCBJAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3S/c1-30-38(36,37)21-10-7-19(31-15-21)14-32-25(35)17-4-11-23-22(13-17)33-24(34(23)20-8-9-20)12-16-2-5-18(6-3-16)26(27,28)29/h4,7,10-11,13,15-16,18,20,30H,2-3,5-6,8-9,12,14H2,1H3,(H,32,35).
What are the key properties of 1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[[5-(methylsulfamoyl)-2-pyridinyl]methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146403516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).