methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate

C34H47F3N2O5 — CID 176886278

About methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate

methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate (PubChem CID 176886278) has the molecular formula C34H47F3N2O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate
• PubChem CID: 176886278
• Molecular Formula: C34H47F3N2O5
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.34
• IUPAC Name: methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate
• SMILES: COC(=O)CN1CCC(Oc2ccc(CN(CCC3(c4ccc(OC)cc4)CCOCC3)CC(C)(C)C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C34H47F3N2O5/c1-32(2,34(35,36)37)25-39(20-15-33(16-21-43-22-17-33)27-7-11-28(41-3)12-8-27)23-26-5-9-29(10-6-26)44-30-13-18-38(19-14-30)24-31(40)42-4/h5-12,30H,13-25H2,1-4H3
• InChIKey: OFOAICCXJYQKQT-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 60.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate?

The IUPAC name of methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate (CID 176886278) is methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate is COC(=O)CN1CCC(Oc2ccc(CN(CCC3(c4ccc(OC)cc4)CCOCC3)CC(C)(C)C(F)(F)F)cc2)CC1.

What is the InChIKey of methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate?

The InChIKey is OFOAICCXJYQKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47F3N2O5/c1-32(2,34(35,36)37)25-39(20-15-33(16-21-43-22-17-33)27-7-11-28(41-3)12-8-27)23-26-5-9-29(10-6-26)44-30-13-18-38(19-14-30)24-31(40)42-4/h5-12,30H,13-25H2,1-4H3.

What are the key properties of methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate?

methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate has a molecular weight of 620.75 g/mol, XLogP of 6.24, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate is sourced from PubChem (CID 176886278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).