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

C29H30FN5O4 — CID 71251942

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

1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 71251942) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 71251942
• Molecular Formula: C29H30FN5O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.23
• IUPAC Name: 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc(CN2C(=O)CN(c3ccc(C(=O)N4CCN(c5ncc(C)cc5C)CC4)c(F)c3)C2=O)cc1
• InChI: InChI=1S/C29H30FN5O4/c1-19-14-20(2)27(31-16-19)32-10-12-33(13-11-32)28(37)24-9-6-22(15-25(24)30)34-18-26(36)35(29(34)38)17-21-4-7-23(39-3)8-5-21/h4-9,14-16H,10-13,17-18H2,1-3H3
• InChIKey: WLPCVCDBVHPJIM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 86.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.78
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]imidazolidine-2,4-dione?

The IUPAC name of 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]imidazolidine-2,4-dione (CID 71251942) is 1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]imidazolidine-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]imidazolidine-2,4-dione?

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

The InChIKey is WLPCVCDBVHPJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-19-14-20(2)27(31-16-19)32-10-12-33(13-11-32)28(37)24-9-6-22(15-25(24)30)34-18-26(36)35(29(34)38)17-21-4-7-23(39-3)8-5-21/h4-9,14-16H,10-13,17-18H2,1-3H3.

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

1-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-3-[(4-methoxyphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 531.59 g/mol, XLogP of 3.78, 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]imidazolidine-2,4-dione is sourced from PubChem (CID 71251942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).