3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C26H29F3N4O3 — CID 89215287

IUPAC3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCCC(CONCCc2ncco2)(Cc2ccccc2)C1
InChIInChI=1S/C26H29F3N4O3/c27-26(28,29)21-7-9-22(10-8-21)32-24(34)33-15-4-12-25(18-33,17-20-5-2-1-3-6-20)19-36-31-13-11-23-30-14-16-35-23/h1-3,5-10,14,16,31H,4,11-13,15,17-19H2,(H,32,34)
InChIKeyYCPREJBSNBLPFF-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.31
Rot. Bonds9

About 3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 89215287) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is 3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID89215287
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCCC(CONCCc2ncco2)(Cc2ccccc2)C1
InChIInChI=1S/C26H29F3N4O3/c27-26(28,29)21-7-9-22(10-8-21)32-24(34)33-15-4-12-25(18-33,17-20-5-2-1-3-6-20)19-36-31-13-11-23-30-14-16-35-23/h1-3,5-10,14,16,31H,4,11-13,15,17-19H2,(H,32,34)
InChIKeyYCPREJBSNBLPFF-UHFFFAOYSA-N
XLogP5.31
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 89215287) is 3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCC(CONCCc2ncco2)(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is YCPREJBSNBLPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c27-26(28,29)21-7-9-22(10-8-21)32-24(34)33-15-4-12-25(18-33,17-20-5-2-1-3-6-20)19-36-31-13-11-23-30-14-16-35-23/h1-3,5-10,14,16,31H,4,11-13,15,17-19H2,(H,32,34).
What are the key properties of 3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-[[2-(1,3-oxazol-2-yl)ethylamino]oxymethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 89215287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).