1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid

C28H32F6N2O4 — CID 87787011

About 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid

1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid (PubChem CID 87787011) has the molecular formula C28H32F6N2O4 and a molecular weight of 574.56 g/mol. Its IUPAC name is 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid
• PubChem CID: 87787011
• Molecular Formula: C28H32F6N2O4
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.23
• IUPAC Name: 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid
• SMILES: CCC1CC(C(=O)O)CCN1CC(=O)NCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
• InChI: InChI=1S/C28H32F6N2O4/c1-2-24-12-20(26(38)39)8-9-36(24)15-25(37)35-14-21(19-6-4-3-5-7-19)17-40-16-18-10-22(27(29,30)31)13-23(11-18)28(32,33)34/h3-7,10-11,13,20-21,24H,2,8-9,12,14-17H2,1H3,(H,35,37)(H,38,39)
• InChIKey: ADAWWWMTLSSZML-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid (CID 87787011) is 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid is CCC1CC(C(=O)O)CCN1CC(=O)NCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.

What is the InChIKey of 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid?

The InChIKey is ADAWWWMTLSSZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N2O4/c1-2-24-12-20(26(38)39)8-9-36(24)15-25(37)35-14-21(19-6-4-3-5-7-19)17-40-16-18-10-22(27(29,30)31)13-23(11-18)28(32,33)34/h3-7,10-11,13,20-21,24H,2,8-9,12,14-17H2,1H3,(H,35,37)(H,38,39).

What are the key properties of 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid?

1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid has a molecular weight of 574.56 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 87787011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).