1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide

C30H37ClFN5O2 — CID 45280538

About 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide

1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide (PubChem CID 45280538) has the molecular formula C30H37ClFN5O2 and a molecular weight of 554.11 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
• PubChem CID: 45280538
• Molecular Formula: C30H37ClFN5O2
• Molecular Weight: 554.11 g/mol
• Exact Mass: 553.26
• IUPAC Name: 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
• SMILES: Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCCCN2CCN(c3ccccc3F)CC2)C1
• InChI: InChI=1S/C30H37ClFN5O2/c1-22-27(34-30(39-22)23-9-11-25(31)12-10-23)21-36-14-4-6-24(20-36)29(38)33-13-5-15-35-16-18-37(19-17-35)28-8-3-2-7-26(28)32/h2-3,7-12,24H,4-6,13-21H2,1H3,(H,33,38)
• InChIKey: HUOSIUBRPLRZQH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.11
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide?

The IUPAC name of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide (CID 45280538) is 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide is Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCCCN2CCN(c3ccccc3F)CC2)C1.

What is the InChIKey of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide?

The InChIKey is HUOSIUBRPLRZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN5O2/c1-22-27(34-30(39-22)23-9-11-25(31)12-10-23)21-36-14-4-6-24(20-36)29(38)33-13-5-15-35-16-18-37(19-17-35)28-8-3-2-7-26(28)32/h2-3,7-12,24H,4-6,13-21H2,1H3,(H,33,38).

What are the key properties of 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide?

1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide has a molecular weight of 554.11 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 45280538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).