5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride

C31H31ClF3NO5S — CID 68519458

About 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride

5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride (PubChem CID 68519458) has the molecular formula C31H31ClF3NO5S and a molecular weight of 622.11 g/mol. Its IUPAC name is 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride
• PubChem CID: 68519458
• Molecular Formula: C31H31ClF3NO5S
• Molecular Weight: 622.11 g/mol
• Exact Mass: 621.16
• IUPAC Name: 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride
• SMILES: Cl.O=S(=O)(CC(F)(F)F)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
• InChI: InChI=1S/C31H30F3NO5S.ClH/c32-31(33,34)21-41(37,38)27-12-4-22(5-13-27)28-14-6-23-20-24(36)7-15-29(23)30(28)40-26-10-8-25(9-11-26)39-19-18-35-16-2-1-3-17-35;/h4-15,20,36H,1-3,16-19,21H2;1H
• InChIKey: ZLOKVZNBIGGZOY-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.11
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride?

The IUPAC name of 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride (CID 68519458) is 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride.

What is the SMILES notation for 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride?

The canonical SMILES for 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride is Cl.O=S(=O)(CC(F)(F)F)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.

What is the InChIKey of 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride?

The InChIKey is ZLOKVZNBIGGZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO5S.ClH/c32-31(33,34)21-41(37,38)27-12-4-22(5-13-27)28-14-6-23-20-24(36)7-15-29(23)30(28)40-26-10-8-25(9-11-26)39-19-18-35-16-2-1-3-17-35;/h4-15,20,36H,1-3,16-19,21H2;1H.

What are the key properties of 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride?

5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride has a molecular weight of 622.11 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]naphthalen-2-ol;hydrochloride is sourced from PubChem (CID 68519458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).