N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide

C30H33F3N4O — CID 59956630

About N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide

N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide (PubChem CID 59956630) has the molecular formula C30H33F3N4O and a molecular weight of 522.62 g/mol. Its IUPAC name is N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide
• PubChem CID: 59956630
• Molecular Formula: C30H33F3N4O
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide
• SMILES: C=C1CC(c2ccc(F)c(F)c2)C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)=C(C)N1C
• InChI: InChI=1S/C30H33F3N4O/c1-19-15-26(22-5-8-27(32)28(33)17-22)29(20(2)36(19)3)30(38)35-11-4-12-37-13-9-21(10-14-37)25-7-6-24(31)16-23(25)18-34/h5-8,16-17,21,26H,1,4,9-15H2,2-3H3,(H,35,38)
• InChIKey: XXDFAFWZOPUTKB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide?

The IUPAC name of N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide (CID 59956630) is N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide.

What is the SMILES notation for N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide?

The canonical SMILES for N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide is C=C1CC(c2ccc(F)c(F)c2)C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)=C(C)N1C.

What is the InChIKey of N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide?

The InChIKey is XXDFAFWZOPUTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O/c1-19-15-26(22-5-8-27(32)28(33)17-22)29(20(2)36(19)3)30(38)35-11-4-12-37-13-9-21(10-14-37)25-7-6-24(31)16-23(25)18-34/h5-8,16-17,21,26H,1,4,9-15H2,2-3H3,(H,35,38).

What are the key properties of N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide?

N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-methylidene-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 59956630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).