1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid

C54H70F4N8O6 — CID 160883714

About 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid

1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid (PubChem CID 160883714) has the molecular formula C54H70F4N8O6 and a molecular weight of 1003.20 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid
• PubChem CID: 160883714
• Molecular Formula: C54H70F4N8O6
• Molecular Weight: 1003.20 g/mol
• Exact Mass: 1002.54
• IUPAC Name: 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid
• SMILES: CC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)O)CC3)ccc2n1CC1CCC(F)(F)CC1.Cc1cc(NC(=O)C2CCN(C(=O)c3ccc4c(c3)nc(C(C)(C)C)n4CC3CCC(F)(F)CC3)CC2)no1
• InChI: InChI=1S/C29H37F2N5O3.C25H33F2N3O3/c1-18-15-24(34-39-18)33-25(37)20-9-13-35(14-10-20)26(38)21-5-6-23-22(16-21)32-27(28(2,3)4)36(23)17-19-7-11-29(30,31)12-8-19;1-24(2,3)23-28-19-14-18(21(31)29-12-8-17(9-13-29)22(32)33)4-5-20(19)30(23)15-16-6-10-25(26,27)11-7-16/h5-6,15-16,19-20H,7-14,17H2,1-4H3,(H,33,34,37);4-5,14,16-17H,6-13,15H2,1-3H3,(H,32,33)
• InChIKey: SNIZXJINGXKEES-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 168.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.20
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid (CID 160883714) is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid is CC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)O)CC3)ccc2n1CC1CCC(F)(F)CC1.Cc1cc(NC(=O)C2CCN(C(=O)c3ccc4c(c3)nc(C(C)(C)C)n4CC3CCC(F)(F)CC3)CC2)no1.

What is the InChIKey of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid?

The InChIKey is SNIZXJINGXKEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O3.C25H33F2N3O3/c1-18-15-24(34-39-18)33-25(37)20-9-13-35(14-10-20)26(38)21-5-6-23-22(16-21)32-27(28(2,3)4)36(23)17-19-7-11-29(30,31)12-8-19;1-24(2,3)23-28-19-14-18(21(31)29-12-8-17(9-13-29)22(32)33)4-5-20(19)30(23)15-16-6-10-25(26,27)11-7-16/h5-6,15-16,19-20H,7-14,17H2,1-4H3,(H,33,34,37);4-5,14,16-17H,6-13,15H2,1-3H3,(H,32,33).

What are the key properties of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid?

1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 1003.20 g/mol, XLogP of 11.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 160883714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).