4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide

C31H37BrFN3O3 — CID 24816805

About 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide

4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide (PubChem CID 24816805) has the molecular formula C31H37BrFN3O3 and a molecular weight of 598.56 g/mol. Its IUPAC name is 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
• PubChem CID: 24816805
• Molecular Formula: C31H37BrFN3O3
• Molecular Weight: 598.56 g/mol
• Exact Mass: 597.20
• IUPAC Name: 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
• SMILES: O=C(Cc1ccc(F)cc1)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1
• InChI: InChI=1S/C31H37BrFN3O3/c32-25-8-4-7-24(18-25)28-19-27(39-35-28)20-31(30(38)34-21-23-5-2-1-3-6-23)13-15-36(16-14-31)29(37)17-22-9-11-26(33)12-10-22/h4,7-12,18,23,27H,1-3,5-6,13-17,19-21H2,(H,34,38)
• InChIKey: DAOVTNBHQYDNQZ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide?

The IUPAC name of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide (CID 24816805) is 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide is O=C(Cc1ccc(F)cc1)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1.

What is the InChIKey of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide?

The InChIKey is DAOVTNBHQYDNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrFN3O3/c32-25-8-4-7-24(18-25)28-19-27(39-35-28)20-31(30(38)34-21-23-5-2-1-3-6-23)13-15-36(16-14-31)29(37)17-22-9-11-26(33)12-10-22/h4,7-12,18,23,27H,1-3,5-6,13-17,19-21H2,(H,34,38).

What are the key properties of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide?

4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide has a molecular weight of 598.56 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 24816805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).