1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]benzimidazol-2-yl]piperidin-2-one

C33H27F2N5O5S — CID 175568431

About 1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]benzimidazol-2-yl]piperidin-2-one

1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]benzimidazol-2-yl]piperidin-2-one (PubChem CID 175568431) has the molecular formula C33H27F2N5O5S and a molecular weight of 643.67 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]benzimidazol-2-yl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]benzimidazol-2-yl]piperidin-2-one
• PubChem CID: 175568431
• Molecular Formula: C33H27F2N5O5S
• Molecular Weight: 643.67 g/mol
• Exact Mass: 643.17
• IUPAC Name: 1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]benzimidazol-2-yl]piperidin-2-one
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc(C1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1nc(-c2ccc(S(C)(=O)=O)cc2)co1
• InChI: InChI=1S/C33H27F2N5O5S/c1-18-31(19(2)45-38-18)21-9-14-28-26(15-21)36-32(29-5-4-6-30(41)39(29)22-10-13-24(34)25(35)16-22)40(28)33-37-27(17-44-33)20-7-11-23(12-8-20)46(3,42)43/h7-17,29H,4-6H2,1-3H3
• InChIKey: GLQVTMOZFCPXPC-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 124.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.67
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]benzimidazol-2-yl]piperidin-2-one (CID 175568431) is 1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]benzimidazol-2-yl]piperidin-2-one.

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

The canonical SMILES for 1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]benzimidazol-2-yl]piperidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc(C1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1nc(-c2ccc(S(C)(=O)=O)cc2)co1.

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

The InChIKey is GLQVTMOZFCPXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O5S/c1-18-31(19(2)45-38-18)21-9-14-28-26(15-21)36-32(29-5-4-6-30(41)39(29)22-10-13-24(34)25(35)16-22)40(28)33-37-27(17-44-33)20-7-11-23(12-8-20)46(3,42)43/h7-17,29H,4-6H2,1-3H3.

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

1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]benzimidazol-2-yl]piperidin-2-one has a molecular weight of 643.67 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]benzimidazol-2-yl]piperidin-2-one is sourced from PubChem (CID 175568431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).