6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide

C33H37F3N4O2 — CID 20709294

About 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide

6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide (PubChem CID 20709294) has the molecular formula C33H37F3N4O2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide.

Molecular Properties

• Compound Name: 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide
• PubChem CID: 20709294
• Molecular Formula: C33H37F3N4O2
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.29
• IUPAC Name: 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide
• SMILES: CC(c1ccccc1)N1CCC(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)C1=O
• InChI: InChI=1S/C33H37F3N4O2/c1-23(24-6-3-2-4-7-24)39-21-16-31(27-10-13-29(35)30(36)22-27)40(33(39)42)32(41)37-17-5-18-38-19-14-26(15-20-38)25-8-11-28(34)12-9-25/h2-4,6-13,22-23,26,31H,5,14-21H2,1H3,(H,37,41)
• InChIKey: GUPVBMBBCHBUEQ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide?

The IUPAC name of 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide (CID 20709294) is 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide.

What is the SMILES notation for 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide?

The canonical SMILES for 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide is CC(c1ccccc1)N1CCC(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)C1=O.

What is the InChIKey of 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide?

The InChIKey is GUPVBMBBCHBUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O2/c1-23(24-6-3-2-4-7-24)39-21-16-31(27-10-13-29(35)30(36)22-27)40(33(39)42)32(41)37-17-5-18-38-19-14-26(15-20-38)25-8-11-28(34)12-9-25/h2-4,6-13,22-23,26,31H,5,14-21H2,1H3,(H,37,41).

What are the key properties of 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide?

6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide has a molecular weight of 578.68 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 20709294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).