phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid

C34H32F3NO6 — CID 159327738

About phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid

phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 159327738) has the molecular formula C34H32F3NO6 and a molecular weight of 607.63 g/mol. Its IUPAC name is phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
• PubChem CID: 159327738
• Molecular Formula: C34H32F3NO6
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.22
• IUPAC Name: phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
• SMILES: O=C(Cc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1)OCC(=O)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H31NO4.C2HF3O2/c34-30(27-7-2-1-3-8-27)22-37-32(35)19-23-10-14-26(15-11-23)29-16-17-33-20-31(29)36-21-24-12-13-25-6-4-5-9-28(25)18-24;3-2(4,5)1(6)7/h1-15,18,29,31,33H,16-17,19-22H2;(H,6,7)
• InChIKey: LEORJFYWPVZPQN-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?

The IUPAC name of phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid (CID 159327738) is phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid is O=C(Cc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1)OCC(=O)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?

The InChIKey is LEORJFYWPVZPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO4.C2HF3O2/c34-30(27-7-2-1-3-8-27)22-37-32(35)19-23-10-14-26(15-11-23)29-16-17-33-20-31(29)36-21-24-12-13-25-6-4-5-9-28(25)18-24;3-2(4,5)1(6)7/h1-15,18,29,31,33H,16-17,19-22H2;(H,6,7).

What are the key properties of phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid?

phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 607.63 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159327738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).