methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate

C13H17F3N2O2S — CID 107040469

IUPACmethyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C13H17F3N2O2S/c1-20-11(19)3-2-10-8-21-12(17-10)18-6-4-9(5-7-18)13(14,15)16/h8-9H,2-7H2,1H3
InChIKeyINJWZVRAUNWSHD-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.03
Rot. Bonds4

About methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate

methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate (PubChem CID 107040469) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate
PubChem CID107040469
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Namemethyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C13H17F3N2O2S/c1-20-11(19)3-2-10-8-21-12(17-10)18-6-4-9(5-7-18)13(14,15)16/h8-9H,2-7H2,1H3
InChIKeyINJWZVRAUNWSHD-UHFFFAOYSA-N
XLogP3.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate (CID 107040469) is methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(N2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate?
The InChIKey is INJWZVRAUNWSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-20-11(19)3-2-10-8-21-12(17-10)18-6-4-9(5-7-18)13(14,15)16/h8-9H,2-7H2,1H3.
What are the key properties of methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate has a molecular weight of 322.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107040469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).