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

C22H26F2N2O5S — CID 172771702

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

3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 172771702) 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-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid
• PubChem CID: 172771702
• 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-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid
• SMILES: Cc1cnc(-c2c(OCC3CC(F)(F)CCN3C(=O)OC(C)(C)C)cccc2C(=O)O)s1
• InChI: InChI=1S/C22H26F2N2O5S/c1-13-11-25-18(32-13)17-15(19(27)28)6-5-7-16(17)30-12-14-10-22(23,24)8-9-26(14)20(29)31-21(2,3)4/h5-7,11,14H,8-10,12H2,1-4H3,(H,27,28)
• InChIKey: NASXNXZNEIDPFY-UHFFFAOYSA-N
• XLogP: 5.23
• 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	5.23
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-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid?

The IUPAC name of 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid (CID 172771702) is 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-2-(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-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid?

The canonical SMILES for 3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid is Cc1cnc(-c2c(OCC3CC(F)(F)CCN3C(=O)OC(C)(C)C)cccc2C(=O)O)s1.

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

The InChIKey is NASXNXZNEIDPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O5S/c1-13-11-25-18(32-13)17-15(19(27)28)6-5-7-16(17)30-12-14-10-22(23,24)8-9-26(14)20(29)31-21(2,3)4/h5-7,11,14H,8-10,12H2,1-4H3,(H,27,28).

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

3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 468.52 g/mol, XLogP of 5.23, 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-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 172771702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).