(6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one

C32H34F2N4O3 — CID 171414209

About (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one

(6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one (PubChem CID 171414209) has the molecular formula C32H34F2N4O3 and a molecular weight of 560.65 g/mol. Its IUPAC name is (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one.

Molecular Properties

• Compound Name: (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one
• PubChem CID: 171414209
• Molecular Formula: C32H34F2N4O3
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one
• SMILES: COC12CCC(n3c([C@H]4CCCC(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)(CC1)CC2
• InChI: InChI=1S/C32H34F2N4O3/c1-19-29(20(2)41-36-19)21-7-10-26-25(17-21)35-30(38(26)31-11-14-32(40-3,15-12-31)16-13-31)27-5-4-6-28(39)37(27)22-8-9-23(33)24(34)18-22/h7-10,17-18,27H,4-6,11-16H2,1-3H3/t27-,31?,32?/m1/s1
• InChIKey: DGOLCOFYVOLBRF-XJRVHGQPSA-N
• XLogP: 7.29
• TPSA: 73.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one?

The IUPAC name of (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one (CID 171414209) is (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one.

What is the SMILES notation for (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one?

The canonical SMILES for (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one is COC12CCC(n3c([C@H]4CCCC(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)(CC1)CC2.

What is the InChIKey of (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one?

The InChIKey is DGOLCOFYVOLBRF-XJRVHGQPSA-N. The full InChI is InChI=1S/C32H34F2N4O3/c1-19-29(20(2)41-36-19)21-7-10-26-25(17-21)35-30(38(26)31-11-14-32(40-3,15-12-31)16-13-31)27-5-4-6-28(39)37(27)22-8-9-23(33)24(34)18-22/h7-10,17-18,27H,4-6,11-16H2,1-3H3/t27-,31?,32?/m1/s1.

What are the key properties of (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one?

(6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one has a molecular weight of 560.65 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]piperidin-2-one is sourced from PubChem (CID 171414209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).