3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

C22H26F2N2O5S — CID 121397647

About 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid

3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 121397647) has the molecular formula C22H26F2N2O5S and a molecular weight of 468.52 g/mol. Its IUPAC name is 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
• PubChem CID: 121397647
• Molecular Formula: C22H26F2N2O5S
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.15
• IUPAC Name: 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid
• SMILES: Cc1cnc(-c2cc(OCC3CN(C(=O)OC(C)(C)C)CCC3(F)F)cc(C(=O)O)c2)s1
• InChI: InChI=1S/C22H26F2N2O5S/c1-13-10-25-18(32-13)14-7-15(19(27)28)9-17(8-14)30-12-16-11-26(6-5-22(16,23)24)20(29)31-21(2,3)4/h7-10,16H,5-6,11-12H2,1-4H3,(H,27,28)
• InChIKey: VMUNJLPRMMYZJW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?

The IUPAC name of 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid (CID 121397647) is 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid.

What is the SMILES notation for 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?

The canonical SMILES for 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is Cc1cnc(-c2cc(OCC3CN(C(=O)OC(C)(C)C)CCC3(F)F)cc(C(=O)O)c2)s1.

What is the InChIKey of 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?

The InChIKey is VMUNJLPRMMYZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O5S/c1-13-10-25-18(32-13)14-7-15(19(27)28)9-17(8-14)30-12-16-11-26(6-5-22(16,23)24)20(29)31-21(2,3)4/h7-10,16H,5-6,11-12H2,1-4H3,(H,27,28).

What are the key properties of 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid?

3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 468.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 121397647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).