(2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one

C44H50F4N8O5 — CID 159143321

About (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one

(2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 159143321) has the molecular formula C44H50F4N8O5 and a molecular weight of 846.93 g/mol. Its IUPAC name is (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 159143321
• Molecular Formula: C44H50F4N8O5
• Molecular Weight: 846.93 g/mol
• Exact Mass: 846.38
• IUPAC Name: (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1noc(C)c1-c1ccc(NC2CCC(F)(F)CC2)c(NC(=O)[C@@H]2CCC(=O)N2)c1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2C1CCC(F)(F)CC1
• InChI: InChI=1S/C22H26F2N4O3.C22H24F2N4O2/c1-12-20(13(2)31-28-12)14-3-4-16(25-15-7-9-22(23,24)10-8-15)18(11-14)27-21(30)17-5-6-19(29)26-17;1-12-20(13(2)30-27-12)14-3-5-18-17(11-14)26-21(16-4-6-19(29)25-16)28(18)15-7-9-22(23,24)10-8-15/h3-4,11,15,17,25H,5-10H2,1-2H3,(H,26,29)(H,27,30);3,5,11,15-16H,4,6-10H2,1-2H3,(H,25,29)/t17-;16-/m00/s1
• InChIKey: KIJDBBACQSOXLU-KLTJRSTASA-N
• XLogP: 9.17
• TPSA: 169.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.93
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (CID 159143321) is (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc(NC2CCC(F)(F)CC2)c(NC(=O)[C@@H]2CCC(=O)N2)c1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2C1CCC(F)(F)CC1.

What is the InChIKey of (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is KIJDBBACQSOXLU-KLTJRSTASA-N. The full InChI is InChI=1S/C22H26F2N4O3.C22H24F2N4O2/c1-12-20(13(2)31-28-12)14-3-4-16(25-15-7-9-22(23,24)10-8-15)18(11-14)27-21(30)17-5-6-19(29)26-17;1-12-20(13(2)30-27-12)14-3-5-18-17(11-14)26-21(16-4-6-19(29)25-16)28(18)15-7-9-22(23,24)10-8-15/h3-4,11,15,17,25H,5-10H2,1-2H3,(H,26,29)(H,27,30);3,5,11,15-16H,4,6-10H2,1-2H3,(H,25,29)/t17-;16-/m00/s1.

What are the key properties of (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?

(2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 846.93 g/mol, XLogP of 9.17, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(4,4-difluorocyclohexyl)amino]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 159143321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).