methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate

C21H20F3N3O3S2 — CID 86620458

IUPACmethyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)n1
InChIInChI=1S/C21H20F3N3O3S2/c1-29-18(28)10-13-12-31-19(26-13)17-11-25-20(32-17)27-8-6-14(7-9-27)30-16-5-3-2-4-15(16)21(22,23)24/h2-5,11-12,14H,6-10H2,1H3
InChIKeyZWDGYFAGPCNZRO-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.05
Rot. Bonds6

About methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate (PubChem CID 86620458) has the molecular formula C21H20F3N3O3S2 and a molecular weight of 483.54 g/mol. Its IUPAC name is methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate
PubChem CID86620458
Molecular FormulaC21H20F3N3O3S2
Molecular Weight483.54 g/mol
Exact Mass483.09
IUPAC Namemethyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)n1
InChIInChI=1S/C21H20F3N3O3S2/c1-29-18(28)10-13-12-31-19(26-13)17-11-25-20(32-17)27-8-6-14(7-9-27)30-16-5-3-2-4-15(16)21(22,23)24/h2-5,11-12,14H,6-10H2,1H3
InChIKeyZWDGYFAGPCNZRO-UHFFFAOYSA-N
XLogP5.05
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate (CID 86620458) is methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)n1.
What is the InChIKey of methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate?
The InChIKey is ZWDGYFAGPCNZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S2/c1-29-18(28)10-13-12-31-19(26-13)17-11-25-20(32-17)27-8-6-14(7-9-27)30-16-5-3-2-4-15(16)21(22,23)24/h2-5,11-12,14H,6-10H2,1H3.
What are the key properties of methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate has a molecular weight of 483.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 86620458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).