1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide

C26H33FN4O3 — CID 20968511

IUPAC1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)C3CCC(=O)N3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H33FN4O3/c1-34-23-9-7-22(8-10-23)30-17-15-29(16-18-30)14-2-13-28-26(33)24-11-12-25(32)31(24)19-20-3-5-21(27)6-4-20/h3-10,24H,2,11-19H2,1H3,(H,28,33)
InChIKeyVBDZMKDFFNGZLI-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.65
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide

1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 20968511) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID20968511
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)C3CCC(=O)N3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H33FN4O3/c1-34-23-9-7-22(8-10-23)30-17-15-29(16-18-30)14-2-13-28-26(33)24-11-12-25(32)31(24)19-20-3-5-21(27)6-4-20/h3-10,24H,2,11-19H2,1H3,(H,28,33)
InChIKeyVBDZMKDFFNGZLI-UHFFFAOYSA-N
XLogP2.65
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide (CID 20968511) is 1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide is COc1ccc(N2CCN(CCCNC(=O)C3CCC(=O)N3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is VBDZMKDFFNGZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-34-23-9-7-22(8-10-23)30-17-15-29(16-18-30)14-2-13-28-26(33)24-11-12-25(32)31(24)19-20-3-5-21(27)6-4-20/h3-10,24H,2,11-19H2,1H3,(H,28,33).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide?
1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 468.57 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 20968511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).