5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide

C26H30FN3O3 — CID 162673485

IUPAC5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
SMILESCN1CCC(c2cc(-c3cn(C(=O)NCCCCc4ccccc4)c(=O)o3)ccc2F)CC1
InChIInChI=1S/C26H30FN3O3/c1-29-15-12-20(13-16-29)22-17-21(10-11-23(22)27)24-18-30(26(32)33-24)25(31)28-14-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-11,17-18,20H,5-6,9,12-16H2,1H3,(H,28,31)
InChIKeyAIRDPTFBWVLSBS-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.64
Rot. Bonds7

About 5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide

5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide (PubChem CID 162673485) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
PubChem CID162673485
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
SMILESCN1CCC(c2cc(-c3cn(C(=O)NCCCCc4ccccc4)c(=O)o3)ccc2F)CC1
InChIInChI=1S/C26H30FN3O3/c1-29-15-12-20(13-16-29)22-17-21(10-11-23(22)27)24-18-30(26(32)33-24)25(31)28-14-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-11,17-18,20H,5-6,9,12-16H2,1H3,(H,28,31)
InChIKeyAIRDPTFBWVLSBS-UHFFFAOYSA-N
XLogP4.64
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
The IUPAC name of 5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide (CID 162673485) is 5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide.
What is the SMILES notation for 5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
The canonical SMILES for 5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide is CN1CCC(c2cc(-c3cn(C(=O)NCCCCc4ccccc4)c(=O)o3)ccc2F)CC1.
What is the InChIKey of 5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
The InChIKey is AIRDPTFBWVLSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-29-15-12-20(13-16-29)22-17-21(10-11-23(22)27)24-18-30(26(32)33-24)25(31)28-14-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-11,17-18,20H,5-6,9,12-16H2,1H3,(H,28,31).
What are the key properties of 5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide has a molecular weight of 451.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide is sourced from PubChem (CID 162673485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).