(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol

C22H28F3NOS — CID 67899999

IUPAC(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol
SMILESCCCCCN1CCC(c2cccs2)C(C(O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H28F3NOS/c1-2-3-4-11-26-12-10-18(20-9-6-13-28-20)19(15-26)21(27)16-7-5-8-17(14-16)22(23,24)25/h5-9,13-14,18-19,21,27H,2-4,10-12,15H2,1H3
InChIKeyNUICYKIROWUUOO-UHFFFAOYSA-N
MW411.53 g/mol
LogP6.10
Rot. Bonds7

About (1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol

(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol (PubChem CID 67899999) has the molecular formula C22H28F3NOS and a molecular weight of 411.53 g/mol. Its IUPAC name is (1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol
PubChem CID67899999
Molecular FormulaC22H28F3NOS
Molecular Weight411.53 g/mol
Exact Mass411.18
IUPAC Name(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol
SMILESCCCCCN1CCC(c2cccs2)C(C(O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H28F3NOS/c1-2-3-4-11-26-12-10-18(20-9-6-13-28-20)19(15-26)21(27)16-7-5-8-17(14-16)22(23,24)25/h5-9,13-14,18-19,21,27H,2-4,10-12,15H2,1H3
InChIKeyNUICYKIROWUUOO-UHFFFAOYSA-N
XLogP6.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 56.10
H-Bond Donors ≤ 51
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-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of (1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol (CID 67899999) is (1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for (1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for (1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol is CCCCCN1CCC(c2cccs2)C(C(O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol?
The InChIKey is NUICYKIROWUUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NOS/c1-2-3-4-11-26-12-10-18(20-9-6-13-28-20)19(15-26)21(27)16-7-5-8-17(14-16)22(23,24)25/h5-9,13-14,18-19,21,27H,2-4,10-12,15H2,1H3.
What are the key properties of (1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol?
(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol has a molecular weight of 411.53 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentyl-4-thiophen-2-ylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 67899999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).