1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide

C30H33FN4O3 — CID 67011387

IUPAC1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide
SMILESO=C(NCCN1CCCCC1)c1ccc2c(c1)ncn2-c1ccc(OCCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C30H33FN4O3/c31-24-6-10-26(11-7-24)37-19-4-20-38-27-12-8-25(9-13-27)35-22-33-28-21-23(5-14-29(28)35)30(36)32-15-18-34-16-2-1-3-17-34/h5-14,21-22H,1-4,15-20H2,(H,32,36)
InChIKeyMQDRUSFIKMVKLM-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.23
Rot. Bonds11

About 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide

1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide (PubChem CID 67011387) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide
PubChem CID67011387
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Name1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide
SMILESO=C(NCCN1CCCCC1)c1ccc2c(c1)ncn2-c1ccc(OCCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C30H33FN4O3/c31-24-6-10-26(11-7-24)37-19-4-20-38-27-12-8-25(9-13-27)35-22-33-28-21-23(5-14-29(28)35)30(36)32-15-18-34-16-2-1-3-17-34/h5-14,21-22H,1-4,15-20H2,(H,32,36)
InChIKeyMQDRUSFIKMVKLM-UHFFFAOYSA-N
XLogP5.23
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
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 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide (CID 67011387) is 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide is O=C(NCCN1CCCCC1)c1ccc2c(c1)ncn2-c1ccc(OCCCOc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide?
The InChIKey is MQDRUSFIKMVKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c31-24-6-10-26(11-7-24)37-19-4-20-38-27-12-8-25(9-13-27)35-22-33-28-21-23(5-14-29(28)35)30(36)32-15-18-34-16-2-1-3-17-34/h5-14,21-22H,1-4,15-20H2,(H,32,36).
What are the key properties of 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide?
1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-N-(2-piperidin-1-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 67011387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).