1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid

C29H28F3N5O4 — CID 58977671

About 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid

1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid (PubChem CID 58977671) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
• PubChem CID: 58977671
• Molecular Formula: C29H28F3N5O4
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.21
• IUPAC Name: 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN2CCN(c3nccc(C(F)(F)F)n3)CC2C(=O)O)cc1
• InChI: InChI=1S/C29H28F3N5O4/c1-19-23(34-26(41-19)21-5-3-2-4-6-21)12-16-40-22-9-7-20(8-10-22)17-36-14-15-37(18-24(36)27(38)39)28-33-13-11-25(35-28)29(30,31)32/h2-11,13,24H,12,14-18H2,1H3,(H,38,39)
• InChIKey: DKMWIGGUDHSYFX-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 104.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?

The IUPAC name of 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid (CID 58977671) is 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid.

What is the SMILES notation for 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?

The canonical SMILES for 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN2CCN(c3nccc(C(F)(F)F)n3)CC2C(=O)O)cc1.

What is the InChIKey of 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?

The InChIKey is DKMWIGGUDHSYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O4/c1-19-23(34-26(41-19)21-5-3-2-4-6-21)12-16-40-22-9-7-20(8-10-22)17-36-14-15-37(18-24(36)27(38)39)28-33-13-11-25(35-28)29(30,31)32/h2-11,13,24H,12,14-18H2,1H3,(H,38,39).

What are the key properties of 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid?

1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid has a molecular weight of 567.57 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 58977671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).