N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide

C27H35FN2O3 — CID 123536483

About N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide

N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 123536483) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 123536483
• Molecular Formula: C27H35FN2O3
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.26
• IUPAC Name: N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCCCCC1CCCCC1)c1coc([C@H]2C3CCC(O3)C2Cc2cccc(F)c2)n1
• InChI: InChI=1S/C27H35FN2O3/c28-20-11-6-10-19(15-20)16-21-23-12-13-24(33-23)25(21)27-30-22(17-32-27)26(31)29-14-5-4-9-18-7-2-1-3-8-18/h6,10-11,15,17-18,21,23-25H,1-5,7-9,12-14,16H2,(H,29,31)/t21?,23?,24?,25-/m1/s1
• InChIKey: KSRAHLQNMOWDPB-KCIGQYEDSA-N
• XLogP: 5.80
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide (CID 123536483) is N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide is O=C(NCCCCC1CCCCC1)c1coc([C@H]2C3CCC(O3)C2Cc2cccc(F)c2)n1.

What is the InChIKey of N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is KSRAHLQNMOWDPB-KCIGQYEDSA-N. The full InChI is InChI=1S/C27H35FN2O3/c28-20-11-6-10-19(15-20)16-21-23-12-13-24(33-23)25(21)27-30-22(17-32-27)26(31)29-14-5-4-9-18-7-2-1-3-8-18/h6,10-11,15,17-18,21,23-25H,1-5,7-9,12-14,16H2,(H,29,31)/t21?,23?,24?,25-/m1/s1.

What are the key properties of N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide?

N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 454.59 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 123536483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).