methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate

C25H26F6N2O4 — CID 10414699

About methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate

methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate (PubChem CID 10414699) has the molecular formula C25H26F6N2O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate
• PubChem CID: 10414699
• Molecular Formula: C25H26F6N2O4
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.18
• IUPAC Name: methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate
• SMILES: COC(=O)CC(=O)NN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
• InChI: InChI=1S/C25H26F6N2O4/c1-36-22(35)14-21(34)32-33-9-7-23(8-10-33,18-5-3-2-4-6-18)16-37-15-17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h2-6,11-13H,7-10,14-16H2,1H3,(H,32,34)
• InChIKey: NPBVCMHYGGUFGY-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate?

The IUPAC name of methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate (CID 10414699) is methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate.

What is the SMILES notation for methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate?

The canonical SMILES for methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate is COC(=O)CC(=O)NN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.

What is the InChIKey of methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate?

The InChIKey is NPBVCMHYGGUFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N2O4/c1-36-22(35)14-21(34)32-33-9-7-23(8-10-33,18-5-3-2-4-6-18)16-37-15-17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h2-6,11-13H,7-10,14-16H2,1H3,(H,32,34).

What are the key properties of methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate?

methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate has a molecular weight of 532.48 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 10414699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).