5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one

C28H37FN4O2 — CID 58511939

IUPAC5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one
SMILESCCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21
InChIInChI=1S/C28H37FN4O2/c1-3-4-5-15-33-27-21-23(22(2)34)8-13-26(27)32(28(33)35)16-7-6-14-30-17-19-31(20-18-30)25-11-9-24(29)10-12-25/h8-13,21H,3-7,14-20H2,1-2H3
InChIKeyULKTZRNXNTWCEU-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.94
Rot. Bonds11

About 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one

5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one (PubChem CID 58511939) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one.

Molecular Properties

Compound Name5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one
PubChem CID58511939
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC Name5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one
SMILESCCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21
InChIInChI=1S/C28H37FN4O2/c1-3-4-5-15-33-27-21-23(22(2)34)8-13-26(27)32(28(33)35)16-7-6-14-30-17-19-31(20-18-30)25-11-9-24(29)10-12-25/h8-13,21H,3-7,14-20H2,1-2H3
InChIKeyULKTZRNXNTWCEU-UHFFFAOYSA-N
XLogP4.94
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one?
The IUPAC name of 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one (CID 58511939) is 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one.
What is the SMILES notation for 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one?
The canonical SMILES for 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one is CCCCCn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccc(C(C)=O)cc21.
What is the InChIKey of 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one?
The InChIKey is ULKTZRNXNTWCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-3-4-5-15-33-27-21-23(22(2)34)8-13-26(27)32(28(33)35)16-7-6-14-30-17-19-31(20-18-30)25-11-9-24(29)10-12-25/h8-13,21H,3-7,14-20H2,1-2H3.
What are the key properties of 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one?
5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one has a molecular weight of 480.63 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-pentylbenzimidazol-2-one is sourced from PubChem (CID 58511939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).