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

C30H37ClFN5O2 — CID 98211294

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

(3R)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide (PubChem CID 98211294) has the molecular formula C30H37ClFN5O2 and a molecular weight of 554.11 g/mol. Its IUPAC name is (3R)-1-[[2-(3-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: (3R)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
• PubChem CID: 98211294
• Molecular Formula: C30H37ClFN5O2
• Molecular Weight: 554.11 g/mol
• Exact Mass: 553.26
• IUPAC Name: (3R)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
• SMILES: Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H](C(=O)NCCCN2CCN(c3ccccc3F)CC2)C1
• InChI: InChI=1S/C30H37ClFN5O2/c1-22-27(34-30(39-22)23-7-4-9-25(31)19-23)21-36-13-5-8-24(20-36)29(38)33-12-6-14-35-15-17-37(18-16-35)28-11-3-2-10-26(28)32/h2-4,7,9-11,19,24H,5-6,8,12-18,20-21H2,1H3,(H,33,38)/t24-/m1/s1
• InChIKey: HRIPFQRCMDRYKY-XMMPIXPASA-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 (3R)-1-[[2-(3-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 (3R)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide (CID 98211294) is (3R)-1-[[2-(3-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 (3R)-1-[[2-(3-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 (3R)-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide is Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H](C(=O)NCCCN2CCN(c3ccccc3F)CC2)C1.

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

The InChIKey is HRIPFQRCMDRYKY-XMMPIXPASA-N. The full InChI is InChI=1S/C30H37ClFN5O2/c1-22-27(34-30(39-22)23-7-4-9-25(31)19-23)21-36-13-5-8-24(20-36)29(38)33-12-6-14-35-15-17-37(18-16-35)28-11-3-2-10-26(28)32/h2-4,7,9-11,19,24H,5-6,8,12-18,20-21H2,1H3,(H,33,38)/t24-/m1/s1.

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

(3R)-1-[[2-(3-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 (3R)-1-[[2-(3-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 98211294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).