1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C33H32F3N3O4 — CID 44816312

About 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44816312) has the molecular formula C33H32F3N3O4 and a molecular weight of 591.63 g/mol. Its IUPAC name is 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 44816312
• Molecular Formula: C33H32F3N3O4
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.23
• IUPAC Name: 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
• SMILES: COc1ccc(-c2ccc(COc3ccc(C)cc3-c3ccnc(N4CCC(C(=O)O)CC4)n3)c(C)c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H32F3N3O4/c1-20-4-9-30(27(16-20)29-10-13-37-32(38-29)39-14-11-22(12-15-39)31(40)41)43-19-24-6-5-23(17-21(24)2)26-8-7-25(42-3)18-28(26)33(34,35)36/h4-10,13,16-18,22H,11-12,14-15,19H2,1-3H3,(H,40,41)
• InChIKey: AAOQPCKNQZHXLT-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44816312) is 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is COc1ccc(-c2ccc(COc3ccc(C)cc3-c3ccnc(N4CCC(C(=O)O)CC4)n3)c(C)c2)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is AAOQPCKNQZHXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O4/c1-20-4-9-30(27(16-20)29-10-13-37-32(38-29)39-14-11-22(12-15-39)31(40)41)43-19-24-6-5-23(17-21(24)2)26-8-7-25(42-3)18-28(26)33(34,35)36/h4-10,13,16-18,22H,11-12,14-15,19H2,1-3H3,(H,40,41).

What are the key properties of 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?

1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 591.63 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44816312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).