N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide

C29H29F3N6O2 — CID 85210662

About N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide

N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide (PubChem CID 85210662) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide
• PubChem CID: 85210662
• Molecular Formula: C29H29F3N6O2
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.23
• IUPAC Name: N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide
• SMILES: CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)C(c2ccc(F)c(F)c2)N(C)C1=O
• InChI: InChI=1S/C29H29F3N6O2/c1-36-17-22(26(37(2)28(36)40)19-4-7-24(31)25(32)15-19)27(39)35-10-3-11-38-12-8-29(18-34,9-13-38)23-6-5-21(30)14-20(23)16-33/h4-7,14-15,17,26H,3,8-13H2,1-2H3,(H,35,39)
• InChIKey: ACUBKRQETGSILZ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 103.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	3.96
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-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide (CID 85210662) is N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide is CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)C(c2ccc(F)c(F)c2)N(C)C1=O.

What is the InChIKey of N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide?

The InChIKey is ACUBKRQETGSILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-36-17-22(26(37(2)28(36)40)19-4-7-24(31)25(32)15-19)27(39)35-10-3-11-38-12-8-29(18-34,9-13-38)23-6-5-21(30)14-20(23)16-33/h4-7,14-15,17,26H,3,8-13H2,1-2H3,(H,35,39).

What are the key properties of N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide?

N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide has a molecular weight of 550.59 g/mol, XLogP of 3.96, 7 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-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,3-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 85210662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).