1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine

C22H28F3NO2S — CID 67900004

IUPAC1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine
SMILESCCCCCN1CCC(c2ccsc2)C(C(Oc2ccccc2)OC(F)(F)F)C1
InChIInChI=1S/C22H28F3NO2S/c1-2-3-7-12-26-13-10-19(17-11-14-29-16-17)20(15-26)21(28-22(23,24)25)27-18-8-5-4-6-9-18/h4-6,8-9,11,14,16,19-21H,2-3,7,10,12-13,15H2,1H3
InChIKeyOMWXLLUURRXWPQ-UHFFFAOYSA-N
MW427.53 g/mol
LogP6.29
Rot. Bonds9

About 1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine

1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine (PubChem CID 67900004) has the molecular formula C22H28F3NO2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine.

Molecular Properties

Compound Name1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine
PubChem CID67900004
Molecular FormulaC22H28F3NO2S
Molecular Weight427.53 g/mol
Exact Mass427.18
IUPAC Name1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine
SMILESCCCCCN1CCC(c2ccsc2)C(C(Oc2ccccc2)OC(F)(F)F)C1
InChIInChI=1S/C22H28F3NO2S/c1-2-3-7-12-26-13-10-19(17-11-14-29-16-17)20(15-26)21(28-22(23,24)25)27-18-8-5-4-6-9-18/h4-6,8-9,11,14,16,19-21H,2-3,7,10,12-13,15H2,1H3
InChIKeyOMWXLLUURRXWPQ-UHFFFAOYSA-N
XLogP6.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine?
The IUPAC name of 1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine (CID 67900004) is 1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine.
What is the SMILES notation for 1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine?
The canonical SMILES for 1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine is CCCCCN1CCC(c2ccsc2)C(C(Oc2ccccc2)OC(F)(F)F)C1.
What is the InChIKey of 1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine?
The InChIKey is OMWXLLUURRXWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO2S/c1-2-3-7-12-26-13-10-19(17-11-14-29-16-17)20(15-26)21(28-22(23,24)25)27-18-8-5-4-6-9-18/h4-6,8-9,11,14,16,19-21H,2-3,7,10,12-13,15H2,1H3.
What are the key properties of 1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine?
1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine has a molecular weight of 427.53 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[phenoxy(trifluoromethoxy)methyl]-4-thiophen-3-ylpiperidine is sourced from PubChem (CID 67900004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).