acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole

C20H20F3N3O3S2 — CID 66766124

IUPACacetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole
SMILESCC(=O)O.FC(F)(F)c1ccccc1OC1CCN(c2ncc(-c3nccs3)s2)CC1
InChIInChI=1S/C18H16F3N3OS2.C2H4O2/c19-18(20,21)13-3-1-2-4-14(13)25-12-5-8-24(9-6-12)17-23-11-15(27-17)16-22-7-10-26-16;1-2(3)4/h1-4,7,10-12H,5-6,8-9H2;1H3,(H,3,4)
InChIKeyJCPADKCCJFPAPE-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.42
Rot. Bonds4

About acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole

acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole (PubChem CID 66766124) has the molecular formula C20H20F3N3O3S2 and a molecular weight of 471.53 g/mol. Its IUPAC name is acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Nameacetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole
PubChem CID66766124
Molecular FormulaC20H20F3N3O3S2
Molecular Weight471.53 g/mol
Exact Mass471.09
IUPAC Nameacetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole
SMILESCC(=O)O.FC(F)(F)c1ccccc1OC1CCN(c2ncc(-c3nccs3)s2)CC1
InChIInChI=1S/C18H16F3N3OS2.C2H4O2/c19-18(20,21)13-3-1-2-4-14(13)25-12-5-8-24(9-6-12)17-23-11-15(27-17)16-22-7-10-26-16;1-2(3)4/h1-4,7,10-12H,5-6,8-9H2;1H3,(H,3,4)
InChIKeyJCPADKCCJFPAPE-UHFFFAOYSA-N
XLogP5.42
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole?
The IUPAC name of acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole (CID 66766124) is acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole?
The canonical SMILES for acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole is CC(=O)O.FC(F)(F)c1ccccc1OC1CCN(c2ncc(-c3nccs3)s2)CC1.
What is the InChIKey of acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole?
The InChIKey is JCPADKCCJFPAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS2.C2H4O2/c19-18(20,21)13-3-1-2-4-14(13)25-12-5-8-24(9-6-12)17-23-11-15(27-17)16-22-7-10-26-16;1-2(3)4/h1-4,7,10-12H,5-6,8-9H2;1H3,(H,3,4).
What are the key properties of acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole?
acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole has a molecular weight of 471.53 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-(1,3-thiazol-2-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 66766124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).