N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

C27H37F3N4O2 — CID 45280478

About N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 45280478) has the molecular formula C27H37F3N4O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 45280478
• Molecular Formula: C27H37F3N4O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.29
• IUPAC Name: N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
• SMILES: Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(=O)NCCCN2CCCCCC2)CC1
• InChI: InChI=1S/C27H37F3N4O2/c1-20-24(32-26(36-20)22-7-9-23(10-8-22)27(28,29)30)19-34-17-11-21(12-18-34)25(35)31-13-6-16-33-14-4-2-3-5-15-33/h7-10,21H,2-6,11-19H2,1H3,(H,31,35)
• InChIKey: PWSPEEYCTPSVLG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (CID 45280478) is N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(=O)NCCCN2CCCCCC2)CC1.

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

The InChIKey is PWSPEEYCTPSVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N4O2/c1-20-24(32-26(36-20)22-7-9-23(10-8-22)27(28,29)30)19-34-17-11-21(12-18-34)25(35)31-13-6-16-33-14-4-2-3-5-15-33/h7-10,21H,2-6,11-19H2,1H3,(H,31,35).

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

N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 45280478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).