6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid

C24H21F3N4O5 — CID 11364096

About 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid

6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 11364096) has the molecular formula C24H21F3N4O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid
• PubChem CID: 11364096
• Molecular Formula: C24H21F3N4O5
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.15
• IUPAC Name: 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(CN2CCN(C(=O)Oc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)nc1
• InChI: InChI=1S/C24H21F3N4O5/c25-24(26,27)17-2-8-21(29-14-17)35-19-4-6-20(7-5-19)36-23(34)31-11-9-30(10-12-31)15-18-3-1-16(13-28-18)22(32)33/h1-8,13-14H,9-12,15H2,(H,32,33)
• InChIKey: ZOFNVTQWSXSHQM-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid (CID 11364096) is 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CN2CCN(C(=O)Oc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)nc1.

What is the InChIKey of 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid?

The InChIKey is ZOFNVTQWSXSHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5/c25-24(26,27)17-2-8-21(29-14-17)35-19-4-6-20(7-5-19)36-23(34)31-11-9-30(10-12-31)15-18-3-1-16(13-28-18)22(32)33/h1-8,13-14H,9-12,15H2,(H,32,33).

What are the key properties of 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid?

6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 502.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11364096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).