3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal

C23H22F3N3O2S — CID 174659593

IUPAC3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal
SMILESO=CC(COc1ccccc1)N1CCCCC1c1csc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C23H22F3N3O2S/c24-23(25,26)21-10-9-16(12-27-21)22-28-19(15-32-22)20-8-4-5-11-29(20)17(13-30)14-31-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,15,17,20H,4-5,8,11,14H2
InChIKeyKWSPLIWYQBNEKB-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.40
Rot. Bonds7

About 3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal

3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal (PubChem CID 174659593) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal.

Molecular Properties

Compound Name3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal
PubChem CID174659593
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC Name3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal
SMILESO=CC(COc1ccccc1)N1CCCCC1c1csc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C23H22F3N3O2S/c24-23(25,26)21-10-9-16(12-27-21)22-28-19(15-32-22)20-8-4-5-11-29(20)17(13-30)14-31-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,15,17,20H,4-5,8,11,14H2
InChIKeyKWSPLIWYQBNEKB-UHFFFAOYSA-N
XLogP5.40
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal?
The IUPAC name of 3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal (CID 174659593) is 3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal.
What is the SMILES notation for 3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal?
The canonical SMILES for 3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal is O=CC(COc1ccccc1)N1CCCCC1c1csc(-c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of 3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal?
The InChIKey is KWSPLIWYQBNEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c24-23(25,26)21-10-9-16(12-27-21)22-28-19(15-32-22)20-8-4-5-11-29(20)17(13-30)14-31-18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,15,17,20H,4-5,8,11,14H2.
What are the key properties of 3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal?
3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal has a molecular weight of 461.51 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-2-[2-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]piperidin-1-yl]propanal is sourced from PubChem (CID 174659593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).