1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide

C27H29F2N5O4 — CID 142331126

About 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide

1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide (PubChem CID 142331126) has the molecular formula C27H29F2N5O4 and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide
• PubChem CID: 142331126
• Molecular Formula: C27H29F2N5O4
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.22
• IUPAC Name: 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide
• SMILES: Cc1noc(C)c1-c1ccc(NC2CCC(=O)NC2)c(NC=O)c1.O=C1CCCN1c1ccc(F)c(F)c1
• InChI: InChI=1S/C17H20N4O3.C10H9F2NO/c1-10-17(11(2)24-21-10)12-3-5-14(15(7-12)19-9-22)20-13-4-6-16(23)18-8-13;11-8-4-3-7(6-9(8)12)13-5-1-2-10(13)14/h3,5,7,9,13,20H,4,6,8H2,1-2H3,(H,18,23)(H,19,22);3-4,6H,1-2,5H2
• InChIKey: RKWJEPRIROSSRO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 116.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide?

The IUPAC name of 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide (CID 142331126) is 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide.

What is the SMILES notation for 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide?

The canonical SMILES for 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide is Cc1noc(C)c1-c1ccc(NC2CCC(=O)NC2)c(NC=O)c1.O=C1CCCN1c1ccc(F)c(F)c1.

What is the InChIKey of 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide?

The InChIKey is RKWJEPRIROSSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3.C10H9F2NO/c1-10-17(11(2)24-21-10)12-3-5-14(15(7-12)19-9-22)20-13-4-6-16(23)18-8-13;11-8-4-3-7(6-9(8)12)13-5-1-2-10(13)14/h3,5,7,9,13,20H,4,6,8H2,1-2H3,(H,18,23)(H,19,22);3-4,6H,1-2,5H2.

What are the key properties of 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide?

1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide has a molecular weight of 525.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)pyrrolidin-2-one;N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-oxopiperidin-3-yl)amino]phenyl]formamide is sourced from PubChem (CID 142331126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).