4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one

C22H23ClF3N3O3 — CID 55733737

About 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one

4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one (PubChem CID 55733737) has the molecular formula C22H23ClF3N3O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
• PubChem CID: 55733737
• Molecular Formula: C22H23ClF3N3O3
• Molecular Weight: 469.89 g/mol
• Exact Mass: 469.14
• IUPAC Name: 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
• SMILES: CC(=O)CCc1ccc(OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
• InChI: InChI=1S/C22H23ClF3N3O3/c1-15(30)2-3-16-4-6-18(7-5-16)32-14-20(31)28-8-10-29(11-9-28)21-19(23)12-17(13-27-21)22(24,25)26/h4-7,12-13H,2-3,8-11,14H2,1H3
• InChIKey: KLTLHDSJVNUNDI-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.89
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?

The IUPAC name of 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one (CID 55733737) is 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one.

What is the SMILES notation for 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?

The canonical SMILES for 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.

What is the InChIKey of 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?

The InChIKey is KLTLHDSJVNUNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O3/c1-15(30)2-3-16-4-6-18(7-5-16)32-14-20(31)28-8-10-29(11-9-28)21-19(23)12-17(13-27-21)22(24,25)26/h4-7,12-13H,2-3,8-11,14H2,1H3.

What are the key properties of 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?

4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one has a molecular weight of 469.89 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one is sourced from PubChem (CID 55733737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).