4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide

C24H34F2N4O4S — CID 71164468

About 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide

4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide (PubChem CID 71164468) has the molecular formula C24H34F2N4O4S and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide
• PubChem CID: 71164468
• Molecular Formula: C24H34F2N4O4S
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.23
• IUPAC Name: 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide
• SMILES: CNC(=O)C1CN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)CCO1
• InChI: InChI=1S/C24H34F2N4O4S/c1-23(2,3)22-28-18-13-17(35(32,33)29-11-12-34-20(15-29)21(31)27-4)5-6-19(18)30(22)14-16-7-9-24(25,26)10-8-16/h5-6,13,16,20H,7-12,14-15H2,1-4H3,(H,27,31)
• InChIKey: CUTFARZZPCEWFK-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide?

The IUPAC name of 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide (CID 71164468) is 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide.

What is the SMILES notation for 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide?

The canonical SMILES for 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide is CNC(=O)C1CN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCC(F)(F)CC2)CCO1.

What is the InChIKey of 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide?

The InChIKey is CUTFARZZPCEWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N4O4S/c1-23(2,3)22-28-18-13-17(35(32,33)29-11-12-34-20(15-29)21(31)27-4)5-6-19(18)30(22)14-16-7-9-24(25,26)10-8-16/h5-6,13,16,20H,7-12,14-15H2,1-4H3,(H,27,31).

What are the key properties of 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide?

4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide is sourced from PubChem (CID 71164468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).