N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide

C25H30FN5O2 — CID 44589377

IUPACN-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide
SMILESCOc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1
InChIInChI=1S/C25H30FN5O2/c1-33-24-17-21(26)16-23(18-24)30-14-12-29(13-15-30)10-3-2-8-28-25(32)20-4-6-22(7-5-20)31-11-9-27-19-31/h4-7,9,11,16-19H,2-3,8,10,12-15H2,1H3,(H,28,32)
InChIKeyDKWMITGGRKWYMS-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.35
Rot. Bonds9

About N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide

N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide (PubChem CID 44589377) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide
PubChem CID44589377
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC NameN-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide
SMILESCOc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1
InChIInChI=1S/C25H30FN5O2/c1-33-24-17-21(26)16-23(18-24)30-14-12-29(13-15-30)10-3-2-8-28-25(32)20-4-6-22(7-5-20)31-11-9-27-19-31/h4-7,9,11,16-19H,2-3,8,10,12-15H2,1H3,(H,28,32)
InChIKeyDKWMITGGRKWYMS-UHFFFAOYSA-N
XLogP3.35
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.35
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 N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide?
The IUPAC name of N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide (CID 44589377) is N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide.
What is the SMILES notation for N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide?
The canonical SMILES for N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide is COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide?
The InChIKey is DKWMITGGRKWYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-33-24-17-21(26)16-23(18-24)30-14-12-29(13-15-30)10-3-2-8-28-25(32)20-4-6-22(7-5-20)31-11-9-27-19-31/h4-7,9,11,16-19H,2-3,8,10,12-15H2,1H3,(H,28,32).
What are the key properties of N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide?
N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide has a molecular weight of 451.55 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 44589377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).