2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

C13H19F3N2O2S — CID 99715742

IUPAC2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCOC(CN1CCC[C@@H](c2nc(C(F)(F)F)cs2)C1)OC
InChIInChI=1S/C13H19F3N2O2S/c1-19-11(20-2)7-18-5-3-4-9(6-18)12-17-10(8-21-12)13(14,15)16/h8-9,11H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyILPHZOXPLMDHMN-SECBINFHSA-N
MW324.37 g/mol
LogP2.96
Rot. Bonds5

About 2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 99715742) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID99715742
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCOC(CN1CCC[C@@H](c2nc(C(F)(F)F)cs2)C1)OC
InChIInChI=1S/C13H19F3N2O2S/c1-19-11(20-2)7-18-5-3-4-9(6-18)12-17-10(8-21-12)13(14,15)16/h8-9,11H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyILPHZOXPLMDHMN-SECBINFHSA-N
XLogP2.96
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 99715742) is 2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is COC(CN1CCC[C@@H](c2nc(C(F)(F)F)cs2)C1)OC.
What is the InChIKey of 2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is ILPHZOXPLMDHMN-SECBINFHSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-19-11(20-2)7-18-5-3-4-9(6-18)12-17-10(8-21-12)13(14,15)16/h8-9,11H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of 2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 324.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2,2-dimethoxyethyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 99715742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).