butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate

C26H30F3N5O3 — CID 67634406

IUPACbutyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(OCc2cc(-n3nnnc3C)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C26H30F3N5O3/c1-3-4-13-36-25(35)33-12-8-11-23(24(33)20-9-6-5-7-10-20)37-17-19-14-21(26(27,28)29)16-22(15-19)34-18(2)30-31-32-34/h5-7,9-10,14-16,23-24H,3-4,8,11-13,17H2,1-2H3
InChIKeyNIUIMOJPIUFDNW-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.65
Rot. Bonds8

About butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate

butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate (PubChem CID 67634406) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
PubChem CID67634406
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Namebutyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(OCc2cc(-n3nnnc3C)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C26H30F3N5O3/c1-3-4-13-36-25(35)33-12-8-11-23(24(33)20-9-6-5-7-10-20)37-17-19-14-21(26(27,28)29)16-22(15-19)34-18(2)30-31-32-34/h5-7,9-10,14-16,23-24H,3-4,8,11-13,17H2,1-2H3
InChIKeyNIUIMOJPIUFDNW-UHFFFAOYSA-N
XLogP5.65
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate (CID 67634406) is butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate is CCCCOC(=O)N1CCCC(OCc2cc(-n3nnnc3C)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate?
The InChIKey is NIUIMOJPIUFDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-3-4-13-36-25(35)33-12-8-11-23(24(33)20-9-6-5-7-10-20)37-17-19-14-21(26(27,28)29)16-22(15-19)34-18(2)30-31-32-34/h5-7,9-10,14-16,23-24H,3-4,8,11-13,17H2,1-2H3.
What are the key properties of butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate?
butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate has a molecular weight of 517.55 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 67634406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).