1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one

C27H24Cl2F3N3O2 — CID 3767283

About 1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one

1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one (PubChem CID 3767283) has the molecular formula C27H24Cl2F3N3O2 and a molecular weight of 550.41 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one
• PubChem CID: 3767283
• Molecular Formula: C27H24Cl2F3N3O2
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.12
• IUPAC Name: 1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cccc(OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H24Cl2F3N3O2/c28-22-7-5-20(6-8-22)25(36)9-4-19-2-1-3-23(16-19)37-15-14-34-10-12-35(13-11-34)26-24(29)17-21(18-33-26)27(30,31)32/h1-9,16-18H,10-15H2
• InChIKey: TYVNGUOQFJUDPZ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one (CID 3767283) is 1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one.

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

The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one is O=C(C=Cc1cccc(OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1)c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one?

The InChIKey is TYVNGUOQFJUDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F3N3O2/c28-22-7-5-20(6-8-22)25(36)9-4-19-2-1-3-23(16-19)37-15-14-34-10-12-35(13-11-34)26-24(29)17-21(18-33-26)27(30,31)32/h1-9,16-18H,10-15H2.

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

1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 550.41 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 3767283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).