6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H33ClFNO9 — CID 171035170

About 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171035170) has the molecular formula C27H33ClFNO9 and a molecular weight of 570.01 g/mol. Its IUPAC name is 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 171035170
• Molecular Formula: C27H33ClFNO9
• Molecular Weight: 570.01 g/mol
• Exact Mass: 569.18
• IUPAC Name: 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1OC(Oc2cc(F)ccc2C(O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)C(O)C(O)C1O
• InChI: InChI=1S/C27H33ClFNO9/c28-16-5-3-15(4-6-16)27(37)9-12-30(13-10-27)11-1-2-19(31)18-8-7-17(29)14-20(18)38-26-23(34)21(32)22(33)24(39-26)25(35)36/h3-8,14,19,21-24,26,31-34,37H,1-2,9-13H2,(H,35,36)
• InChIKey: BMEZYYSQKUDMEQ-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 160.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.01
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171035170) is 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1OC(Oc2cc(F)ccc2C(O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)C(O)C(O)C1O.

What is the InChIKey of 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BMEZYYSQKUDMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFNO9/c28-16-5-3-15(4-6-16)27(37)9-12-30(13-10-27)11-1-2-19(31)18-8-7-17(29)14-20(18)38-26-23(34)21(32)22(33)24(39-26)25(35)36/h3-8,14,19,21-24,26,31-34,37H,1-2,9-13H2,(H,35,36).

What are the key properties of 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 570.01 g/mol, XLogP of 1.55, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-hydroxybutyl]-5-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171035170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).