3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid

C22H27F3N2O6 — CID 175044260

IUPAC3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCC(COc3noc4cccc(OCC(F)(F)F)c34)CC2)CCCOC1
InChIInChI=1S/C22H27F3N2O6/c23-22(24,25)14-32-16-3-1-4-17-18(16)19(26-33-17)31-11-15-5-8-27(9-6-15)12-21(20(28)29)7-2-10-30-13-21/h1,3-4,15H,2,5-14H2,(H,28,29)
InChIKeyNGRXWIXYRUWLJH-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.74
Rot. Bonds8

About 3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid

3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid (PubChem CID 175044260) has the molecular formula C22H27F3N2O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is 3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid
PubChem CID175044260
Molecular FormulaC22H27F3N2O6
Molecular Weight472.46 g/mol
Exact Mass472.18
IUPAC Name3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCC(COc3noc4cccc(OCC(F)(F)F)c34)CC2)CCCOC1
InChIInChI=1S/C22H27F3N2O6/c23-22(24,25)14-32-16-3-1-4-17-18(16)19(26-33-17)31-11-15-5-8-27(9-6-15)12-21(20(28)29)7-2-10-30-13-21/h1,3-4,15H,2,5-14H2,(H,28,29)
InChIKeyNGRXWIXYRUWLJH-UHFFFAOYSA-N
XLogP3.74
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid (CID 175044260) is 3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid is O=C(O)C1(CN2CCC(COc3noc4cccc(OCC(F)(F)F)c34)CC2)CCCOC1.
What is the InChIKey of 3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid?
The InChIKey is NGRXWIXYRUWLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O6/c23-22(24,25)14-32-16-3-1-4-17-18(16)19(26-33-17)31-11-15-5-8-27(9-6-15)12-21(20(28)29)7-2-10-30-13-21/h1,3-4,15H,2,5-14H2,(H,28,29).
What are the key properties of 3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid?
3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid has a molecular weight of 472.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 175044260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).