1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol

C36H42ClF3N2O5 — CID 166471442

About 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol

1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol (PubChem CID 166471442) has the molecular formula C36H42ClF3N2O5 and a molecular weight of 675.19 g/mol. Its IUPAC name is 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol
• PubChem CID: 166471442
• Molecular Formula: C36H42ClF3N2O5
• Molecular Weight: 675.19 g/mol
• Exact Mass: 674.27
• IUPAC Name: 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol
• SMILES: Cc1c(COc2cc(OCCN3CCCC(O)(C(F)(F)F)C3)c(CN3CCCCC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C36H42ClF3N2O5/c1-25-27(7-5-8-29(25)26-9-10-31-34(20-26)46-18-17-45-31)23-47-33-21-32(28(19-30(33)37)22-41-12-3-2-4-13-41)44-16-15-42-14-6-11-35(43,24-42)36(38,39)40/h5,7-10,19-21,43H,2-4,6,11-18,22-24H2,1H3
• InChIKey: WECOTPJEMKDHNE-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.19
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol?

The IUPAC name of 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol (CID 166471442) is 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol.

What is the SMILES notation for 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol?

The canonical SMILES for 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol is Cc1c(COc2cc(OCCN3CCCC(O)(C(F)(F)F)C3)c(CN3CCCCC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol?

The InChIKey is WECOTPJEMKDHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClF3N2O5/c1-25-27(7-5-8-29(25)26-9-10-31-34(20-26)46-18-17-45-31)23-47-33-21-32(28(19-30(33)37)22-41-12-3-2-4-13-41)44-16-15-42-14-6-11-35(43,24-42)36(38,39)40/h5,7-10,19-21,43H,2-4,6,11-18,22-24H2,1H3.

What are the key properties of 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol?

1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol has a molecular weight of 675.19 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]ethyl]-3-(trifluoromethyl)piperidin-3-ol is sourced from PubChem (CID 166471442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).