1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine

C22H28F3NOS — CID 19900550

IUPAC1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESCCCCCN1CCC(c2cccs2)C(COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H28F3NOS/c1-2-3-4-12-26-13-11-20(21-6-5-14-28-21)17(15-26)16-27-19-9-7-18(8-10-19)22(23,24)25/h5-10,14,17,20H,2-4,11-13,15-16H2,1H3
InChIKeyXTBWRGKQLCBWAG-UHFFFAOYSA-N
MW411.53 g/mol
LogP6.44
Rot. Bonds8

About 1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine

1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine (PubChem CID 19900550) has the molecular formula C22H28F3NOS and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
PubChem CID19900550
Molecular FormulaC22H28F3NOS
Molecular Weight411.53 g/mol
Exact Mass411.18
IUPAC Name1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESCCCCCN1CCC(c2cccs2)C(COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H28F3NOS/c1-2-3-4-12-26-13-11-20(21-6-5-14-28-21)17(15-26)16-27-19-9-7-18(8-10-19)22(23,24)25/h5-10,14,17,20H,2-4,11-13,15-16H2,1H3
InChIKeyXTBWRGKQLCBWAG-UHFFFAOYSA-N
XLogP6.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The IUPAC name of 1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine (CID 19900550) is 1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine.
What is the SMILES notation for 1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The canonical SMILES for 1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine is CCCCCN1CCC(c2cccs2)C(COc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The InChIKey is XTBWRGKQLCBWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NOS/c1-2-3-4-12-26-13-11-20(21-6-5-14-28-21)17(15-26)16-27-19-9-7-18(8-10-19)22(23,24)25/h5-10,14,17,20H,2-4,11-13,15-16H2,1H3.
What are the key properties of 1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine has a molecular weight of 411.53 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 19900550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).