N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide

C25H24Cl2F2N4O3 — CID 22993495

About N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide

N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 22993495) has the molecular formula C25H24Cl2F2N4O3 and a molecular weight of 537.39 g/mol. Its IUPAC name is N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
• PubChem CID: 22993495
• Molecular Formula: C25H24Cl2F2N4O3
• Molecular Weight: 537.39 g/mol
• Exact Mass: 536.12
• IUPAC Name: N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
• SMILES: N#CC1(c2ccc(Cl)cc2Cl)CCN(CCCNC(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C25H24Cl2F2N4O3/c26-17-3-4-18(19(27)13-17)25(15-30)6-10-32(11-7-25)9-1-8-31-23(34)33-22(14-36-24(33)35)16-2-5-20(28)21(29)12-16/h2-5,12-13,22H,1,6-11,14H2,(H,31,34)
• InChIKey: IPKWGEUTNBJWAJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.39
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The IUPAC name of N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 22993495) is N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

What is the SMILES notation for N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The canonical SMILES for N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide is N#CC1(c2ccc(Cl)cc2Cl)CCN(CCCNC(=O)N2C(=O)OCC2c2ccc(F)c(F)c2)CC1.

What is the InChIKey of N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

The InChIKey is IPKWGEUTNBJWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F2N4O3/c26-17-3-4-18(19(27)13-17)25(15-30)6-10-32(11-7-25)9-1-8-31-23(34)33-22(14-36-24(33)35)16-2-5-20(28)21(29)12-16/h2-5,12-13,22H,1,6-11,14H2,(H,31,34).

What are the key properties of N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide?

N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 537.39 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 22993495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).