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

C24H22Cl2F2N4O4 — CID 67036287

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

1-[5,6-dichloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide (PubChem CID 67036287) has the molecular formula C24H22Cl2F2N4O4 and a molecular weight of 539.37 g/mol. Its IUPAC name is 1-[5,6-dichloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5,6-dichloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
• PubChem CID: 67036287
• Molecular Formula: C24H22Cl2F2N4O4
• Molecular Weight: 539.37 g/mol
• Exact Mass: 538.10
• IUPAC Name: 1-[5,6-dichloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
• SMILES: O=C(N[C@@H]1CCOC1)C1CCN(c2nc3cc(Cl)c(Cl)cc3n2-c2ccc3c(c2)OC(F)(F)O3)CC1
• InChI: InChI=1S/C24H22Cl2F2N4O4/c25-16-10-18-19(11-17(16)26)32(15-1-2-20-21(9-15)36-24(27,28)35-20)23(30-18)31-6-3-13(4-7-31)22(33)29-14-5-8-34-12-14/h1-2,9-11,13-14H,3-8,12H2,(H,29,33)/t14-/m1/s1
• InChIKey: PAYIWIWSLZFYTR-CQSZACIVSA-N
• XLogP: 4.78
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.37
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5,6-dichloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide (CID 67036287) is 1-[5,6-dichloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[5,6-dichloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide is O=C(N[C@@H]1CCOC1)C1CCN(c2nc3cc(Cl)c(Cl)cc3n2-c2ccc3c(c2)OC(F)(F)O3)CC1.

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

The InChIKey is PAYIWIWSLZFYTR-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22Cl2F2N4O4/c25-16-10-18-19(11-17(16)26)32(15-1-2-20-21(9-15)36-24(27,28)35-20)23(30-18)31-6-3-13(4-7-31)22(33)29-14-5-8-34-12-14/h1-2,9-11,13-14H,3-8,12H2,(H,29,33)/t14-/m1/s1.

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

1-[5,6-dichloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide has a molecular weight of 539.37 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,6-dichloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 67036287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).