1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide

C41H51Cl2N5O3 — CID 68938428

About 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide

1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide (PubChem CID 68938428) has the molecular formula C41H51Cl2N5O3 and a molecular weight of 732.80 g/mol. Its IUPAC name is 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide
• PubChem CID: 68938428
• Molecular Formula: C41H51Cl2N5O3
• Molecular Weight: 732.80 g/mol
• Exact Mass: 731.34
• IUPAC Name: 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)NCC2CCCC2)CC1
• InChI: InChI=1S/C41H51Cl2N5O3/c1-7-51-34-24-35(39(2,3)4)44-26-33(34)36-46-40(5,29-12-16-31(42)17-13-29)41(6,30-14-18-32(43)19-15-30)48(36)38(50)47-22-20-28(21-23-47)37(49)45-25-27-10-8-9-11-27/h12-19,24,26-28H,7-11,20-23,25H2,1-6H3,(H,45,49)/t40-,41+/m0/s1
• InChIKey: OVOKSMPBYZWQHL-WVILEFPPSA-N
• XLogP: 9.12
• TPSA: 87.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.80
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide (CID 68938428) is 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)NCC2CCCC2)CC1.

What is the InChIKey of 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide?

The InChIKey is OVOKSMPBYZWQHL-WVILEFPPSA-N. The full InChI is InChI=1S/C41H51Cl2N5O3/c1-7-51-34-24-35(39(2,3)4)44-26-33(34)36-46-40(5,29-12-16-31(42)17-13-29)41(6,30-14-18-32(43)19-15-30)48(36)38(50)47-22-20-28(21-23-47)37(49)45-25-27-10-8-9-11-27/h12-19,24,26-28H,7-11,20-23,25H2,1-6H3,(H,45,49)/t40-,41+/m0/s1.

What are the key properties of 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide?

1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide has a molecular weight of 732.80 g/mol, XLogP of 9.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 68938428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).