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

C46H58F6N4O11 — CID 87823125

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

4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 87823125) has the molecular formula C46H58F6N4O11 and a molecular weight of 956.97 g/mol. Its IUPAC name is 4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 87823125
• Molecular Formula: C46H58F6N4O11
• Molecular Weight: 956.97 g/mol
• Exact Mass: 956.40
• IUPAC Name: 4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1(CCN2CCC(COc3noc4cccc(OCC(F)(F)F)c34)CC2)CCOCC1.O=C(O)C1CCC(CN2CCC(COc3noc4cccc(OCC(F)(F)F)c34)CC2)CC1
• InChI: InChI=1S/C23H29F3N2O6.C23H29F3N2O5/c24-23(25,26)15-33-17-2-1-3-18-19(17)20(27-34-18)32-14-16-4-9-28(10-5-16)11-6-22(21(29)30)7-12-31-13-8-22;24-23(25,26)14-32-18-2-1-3-19-20(18)21(27-33-19)31-13-16-8-10-28(11-9-16)12-15-4-6-17(7-5-15)22(29)30/h1-3,16H,4-15H2,(H,29,30);1-3,15-17H,4-14H2,(H,29,30)
• InChIKey: HPXXKPRMXFTZNE-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 179.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.97
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 87823125) is 4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(CCN2CCC(COc3noc4cccc(OCC(F)(F)F)c34)CC2)CCOCC1.O=C(O)C1CCC(CN2CCC(COc3noc4cccc(OCC(F)(F)F)c34)CC2)CC1.

What is the InChIKey of 4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is HPXXKPRMXFTZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O6.C23H29F3N2O5/c24-23(25,26)15-33-17-2-1-3-18-19(17)20(27-34-18)32-14-16-4-9-28(10-5-16)11-6-22(21(29)30)7-12-31-13-8-22;24-23(25,26)14-32-18-2-1-3-19-20(18)21(27-33-19)31-13-16-8-10-28(11-9-16)12-15-4-6-17(7-5-15)22(29)30/h1-3,16H,4-15H2,(H,29,30);1-3,15-17H,4-14H2,(H,29,30).

What are the key properties of 4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid?

4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 956.97 g/mol, XLogP of 8.88, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87823125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).