1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid

C22H25F3N4O5S — CID 22052582

About 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid

1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 22052582) has the molecular formula C22H25F3N4O5S and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
• PubChem CID: 22052582
• Molecular Formula: C22H25F3N4O5S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.15
• IUPAC Name: 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
• SMILES: O=C(O)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(c2ncccn2)CC1
• InChI: InChI=1S/C22H25F3N4O5S/c23-22(24,25)16-2-4-17(5-3-16)34-18-6-12-29(13-7-18)35(32,33)21(19(30)31)8-14-28(15-9-21)20-26-10-1-11-27-20/h1-5,10-11,18H,6-9,12-15H2,(H,30,31)
• InChIKey: SQGKEPWTHHCZIZ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?

The IUPAC name of 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid (CID 22052582) is 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(c2ncccn2)CC1.

What is the InChIKey of 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?

The InChIKey is SQGKEPWTHHCZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O5S/c23-22(24,25)16-2-4-17(5-3-16)34-18-6-12-29(13-7-18)35(32,33)21(19(30)31)8-14-28(15-9-21)20-26-10-1-11-27-20/h1-5,10-11,18H,6-9,12-15H2,(H,30,31).

What are the key properties of 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid?

1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 514.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 22052582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).