5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one

C25H22Cl2F3N5O3 — CID 155757401

About 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one

5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one (PubChem CID 155757401) has the molecular formula C25H22Cl2F3N5O3 and a molecular weight of 568.38 g/mol. Its IUPAC name is 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one
• PubChem CID: 155757401
• Molecular Formula: C25H22Cl2F3N5O3
• Molecular Weight: 568.38 g/mol
• Exact Mass: 567.11
• IUPAC Name: 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one
• SMILES: O=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cc(Cl)c(Cl)cc2n1C1CCN(C2COC2)CC1
• InChI: InChI=1S/C25H22Cl2F3N5O3/c26-17-8-20-21(9-18(17)27)35(15-3-5-33(6-4-15)16-11-37-12-16)25(36)34(20)10-14-2-1-13(7-19(14)28)23-31-32-24(38-23)22(29)30/h1-2,7-9,15-16,22H,3-6,10-12H2
• InChIKey: DXYRDGCWYVKNAS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 78.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.38
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one?

The IUPAC name of 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one (CID 155757401) is 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one.

What is the SMILES notation for 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one?

The canonical SMILES for 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one is O=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cc(Cl)c(Cl)cc2n1C1CCN(C2COC2)CC1.

What is the InChIKey of 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one?

The InChIKey is DXYRDGCWYVKNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N5O3/c26-17-8-20-21(9-18(17)27)35(15-3-5-33(6-4-15)16-11-37-12-16)25(36)34(20)10-14-2-1-13(7-19(14)28)23-31-32-24(38-23)22(29)30/h1-2,7-9,15-16,22H,3-6,10-12H2.

What are the key properties of 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one?

5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one has a molecular weight of 568.38 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 155757401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).