(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one

C52H54F6N8O4 — CID 160925900

About (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one

(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 160925900) has the molecular formula C52H54F6N8O4 and a molecular weight of 969.04 g/mol. Its IUPAC name is (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 160925900
• Molecular Formula: C52H54F6N8O4
• Molecular Weight: 969.04 g/mol
• Exact Mass: 968.42
• IUPAC Name: (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2CC1CCC(F)(F)CC1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2CC1CCC(F)(F)CC1
• InChI: InChI=1S/C29H28F4N4O2.C23H26F2N4O2/c1-16-27(17(2)39-35-16)19-3-6-24-23(13-19)34-28(36(24)15-18-9-11-29(32,33)12-10-18)25-7-8-26(38)37(25)20-4-5-21(30)22(31)14-20;1-13-21(14(2)31-28-13)16-3-5-19-18(11-16)27-22(17-4-6-20(30)26-17)29(19)12-15-7-9-23(24,25)10-8-15/h3-6,13-14,18,25H,7-12,15H2,1-2H3;3,5,11,15,17H,4,6-10,12H2,1-2H3,(H,26,30)/t25-;17-/m00/s1
• InChIKey: SSQCWVOKUFMCOA-YYKPNZFUSA-N
• XLogP: 12.36
• TPSA: 137.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.04
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (CID 160925900) is (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2CC1CCC(F)(F)CC1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2CC1CCC(F)(F)CC1.

What is the InChIKey of (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is SSQCWVOKUFMCOA-YYKPNZFUSA-N. The full InChI is InChI=1S/C29H28F4N4O2.C23H26F2N4O2/c1-16-27(17(2)39-35-16)19-3-6-24-23(13-19)34-28(36(24)15-18-9-11-29(32,33)12-10-18)25-7-8-26(38)37(25)20-4-5-21(30)22(31)14-20;1-13-21(14(2)31-28-13)16-3-5-19-18(11-16)27-22(17-4-6-20(30)26-17)29(19)12-15-7-9-23(24,25)10-8-15/h3-6,13-14,18,25H,7-12,15H2,1-2H3;3,5,11,15,17H,4,6-10,12H2,1-2H3,(H,26,30)/t25-;17-/m00/s1.

What are the key properties of (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?

(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 969.04 g/mol, XLogP of 12.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 160925900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).