1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione

C31H34FN5O4 — CID 71252197

About 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione

1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 71252197) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 71252197
• Molecular Formula: C31H34FN5O4
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.26
• IUPAC Name: 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• SMILES: COc1ccc(CN2C(=O)N(c3ccc(C(=O)N4CCN(c5ncc(C)cc5C)CC4)c(F)c3)C(C)(C)C2=O)cc1
• InChI: InChI=1S/C31H34FN5O4/c1-20-16-21(2)27(33-18-20)34-12-14-35(15-13-34)28(38)25-11-8-23(17-26(25)32)37-30(40)36(29(39)31(37,3)4)19-22-6-9-24(41-5)10-7-22/h6-11,16-18H,12-15,19H2,1-5H3
• InChIKey: BXJCSTJFWUEVNR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 86.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?

The IUPAC name of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione (CID 71252197) is 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione.

What is the SMILES notation for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?

The canonical SMILES for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione is COc1ccc(CN2C(=O)N(c3ccc(C(=O)N4CCN(c5ncc(C)cc5C)CC4)c(F)c3)C(C)(C)C2=O)cc1.

What is the InChIKey of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?

The InChIKey is BXJCSTJFWUEVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-20-16-21(2)27(33-18-20)34-12-14-35(15-13-34)28(38)25-11-8-23(17-26(25)32)37-30(40)36(29(39)31(37,3)4)19-22-6-9-24(41-5)10-7-22/h6-11,16-18H,12-15,19H2,1-5H3.

What are the key properties of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?

1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 559.64 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 71252197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).