2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid

C31H28F9NO5 — CID 46943289

About 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid

2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 46943289) has the molecular formula C31H28F9NO5 and a molecular weight of 665.55 g/mol. Its IUPAC name is 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 46943289
• Molecular Formula: C31H28F9NO5
• Molecular Weight: 665.55 g/mol
• Exact Mass: 665.18
• IUPAC Name: 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.OC(c1ccc(-c2ccc(CN3CCC(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C29H27F6NO3.C2HF3O2/c30-28(31,32)27(37,29(33,34)35)24-8-6-23(7-9-24)22-4-1-20(2-5-22)17-36-13-11-19(12-14-36)15-21-3-10-25-26(16-21)39-18-38-25;3-2(4,5)1(6)7/h1-10,16,19,37H,11-15,17-18H2;(H,6,7)
• InChIKey: WIFDINHNLXNBRJ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.55
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid (CID 46943289) is 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1ccc(-c2ccc(CN3CCC(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?

The InChIKey is WIFDINHNLXNBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6NO3.C2HF3O2/c30-28(31,32)27(37,29(33,34)35)24-8-6-23(7-9-24)22-4-1-20(2-5-22)17-36-13-11-19(12-14-36)15-21-3-10-25-26(16-21)39-18-38-25;3-2(4,5)1(6)7/h1-10,16,19,37H,11-15,17-18H2;(H,6,7).

What are the key properties of 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid?

2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 665.55 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46943289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).