oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline

C29H29F3N2O5 — CID 86738025

About oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline

oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline (PubChem CID 86738025) has the molecular formula C29H29F3N2O5 and a molecular weight of 542.55 g/mol. Its IUPAC name is oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline.

Molecular Properties

• Compound Name: oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline
• PubChem CID: 86738025
• Molecular Formula: C29H29F3N2O5
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.20
• IUPAC Name: oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline
• SMILES: FC(F)(F)c1cccc(OC2=CCN(CCCN(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)C(=O)O
• InChI: InChI=1S/C27H27F3N2O.C2H2O4/c28-27(29,30)22-9-7-14-26(21-22)33-25-15-19-31(20-16-25)17-8-18-32(23-10-3-1-4-11-23)24-12-5-2-6-13-24;3-1(4)2(5)6/h1-7,9-15,21H,8,16-20H2;(H,3,4)(H,5,6)
• InChIKey: BLCWWHWTPKEDCX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline?

The IUPAC name of oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline (CID 86738025) is oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline.

What is the SMILES notation for oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline?

The canonical SMILES for oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline is FC(F)(F)c1cccc(OC2=CCN(CCCN(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)C(=O)O.

What is the InChIKey of oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline?

The InChIKey is BLCWWHWTPKEDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O.C2H2O4/c28-27(29,30)22-9-7-14-26(21-22)33-25-15-19-31(20-16-25)17-8-18-32(23-10-3-1-4-11-23)24-12-5-2-6-13-24;3-1(4)2(5)6/h1-7,9-15,21H,8,16-20H2;(H,3,4)(H,5,6).

What are the key properties of oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline?

oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline has a molecular weight of 542.55 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for oxalic acid;N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]-3,6-dihydro-2H-pyridin-1-yl]propyl]aniline is sourced from PubChem (CID 86738025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).