1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea

C28H30FN5O3 — CID 22393292

IUPAC1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
SMILESO=C(NCCCN1CCCC(Cc2ccc(F)cc2)C1)Nc1cc(-c2ccon2)cc(-c2ccon2)c1
InChIInChI=1S/C28H30FN5O3/c29-24-6-4-20(5-7-24)15-21-3-1-11-34(19-21)12-2-10-30-28(35)31-25-17-22(26-8-13-36-32-26)16-23(18-25)27-9-14-37-33-27/h4-9,13-14,16-18,21H,1-3,10-12,15,19H2,(H2,30,31,35)
InChIKeyYMQKEBUJRANRGZ-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.60
Rot. Bonds9

About 1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea

1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (PubChem CID 22393292) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
PubChem CID22393292
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
SMILESO=C(NCCCN1CCCC(Cc2ccc(F)cc2)C1)Nc1cc(-c2ccon2)cc(-c2ccon2)c1
InChIInChI=1S/C28H30FN5O3/c29-24-6-4-20(5-7-24)15-21-3-1-11-34(19-21)12-2-10-30-28(35)31-25-17-22(26-8-13-36-32-26)16-23(18-25)27-9-14-37-33-27/h4-9,13-14,16-18,21H,1-3,10-12,15,19H2,(H2,30,31,35)
InChIKeyYMQKEBUJRANRGZ-UHFFFAOYSA-N
XLogP5.60
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.60
H-Bond Donors ≤ 52
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-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The IUPAC name of 1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea (CID 22393292) is 1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The canonical SMILES for 1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is O=C(NCCCN1CCCC(Cc2ccc(F)cc2)C1)Nc1cc(-c2ccon2)cc(-c2ccon2)c1.
What is the InChIKey of 1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
The InChIKey is YMQKEBUJRANRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c29-24-6-4-20(5-7-24)15-21-3-1-11-34(19-21)12-2-10-30-28(35)31-25-17-22(26-8-13-36-32-26)16-23(18-25)27-9-14-37-33-27/h4-9,13-14,16-18,21H,1-3,10-12,15,19H2,(H2,30,31,35).
What are the key properties of 1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea?
1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea has a molecular weight of 503.58 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea is sourced from PubChem (CID 22393292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).