1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide

C25H28Cl2N4O3 — CID 67033743

About 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide

1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide (PubChem CID 67033743) has the molecular formula C25H28Cl2N4O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
• PubChem CID: 67033743
• Molecular Formula: C25H28Cl2N4O3
• Molecular Weight: 503.43 g/mol
• Exact Mass: 502.15
• IUPAC Name: 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
• SMILES: CCOc1cccc(-n2c(N3CCC(C(=O)N[C@@H]4CCOC4)CC3)nc3cc(Cl)c(Cl)cc32)c1
• InChI: InChI=1S/C25H28Cl2N4O3/c1-2-34-19-5-3-4-18(12-19)31-23-14-21(27)20(26)13-22(23)29-25(31)30-9-6-16(7-10-30)24(32)28-17-8-11-33-15-17/h3-5,12-14,16-17H,2,6-11,15H2,1H3,(H,28,32)/t17-/m1/s1
• InChIKey: VJYJVVJPPYYYHZ-QGZVFWFLSA-N
• XLogP: 4.85
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide (CID 67033743) is 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide is CCOc1cccc(-n2c(N3CCC(C(=O)N[C@@H]4CCOC4)CC3)nc3cc(Cl)c(Cl)cc32)c1.

What is the InChIKey of 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?

The InChIKey is VJYJVVJPPYYYHZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28Cl2N4O3/c1-2-34-19-5-3-4-18(12-19)31-23-14-21(27)20(26)13-22(23)29-25(31)30-9-6-16(7-10-30)24(32)28-17-8-11-33-15-17/h3-5,12-14,16-17H,2,6-11,15H2,1H3,(H,28,32)/t17-/m1/s1.

What are the key properties of 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide?

1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide has a molecular weight of 503.43 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,6-dichloro-1-(3-ethoxyphenyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 67033743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).