3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C43H42Cl2F3N3O4 — CID 173483927

About 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 173483927) has the molecular formula C43H42Cl2F3N3O4 and a molecular weight of 792.73 g/mol. Its IUPAC name is 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 173483927
• Molecular Formula: C43H42Cl2F3N3O4
• Molecular Weight: 792.73 g/mol
• Exact Mass: 791.25
• IUPAC Name: 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cc1ccc(CCOc2ccc(CN3CCN(C(=O)C=Cc4cc(C)c(Oc5ccc(OCc6ccc(C(F)(F)F)cc6)cn5)c(Cl)c4)CC3)cc2)cc1.Cl
• InChI: InChI=1S/C43H41ClF3N3O4.ClH/c1-30-3-5-32(6-4-30)19-24-52-37-14-9-33(10-15-37)28-49-20-22-50(23-21-49)41(51)18-11-35-25-31(2)42(39(44)26-35)54-40-17-16-38(27-48-40)53-29-34-7-12-36(13-8-34)43(45,46)47;/h3-18,25-27H,19-24,28-29H2,1-2H3;1H
• InChIKey: PSSPWXIXZBJXHE-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.73
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 173483927) is 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1ccc(CCOc2ccc(CN3CCN(C(=O)C=Cc4cc(C)c(Oc5ccc(OCc6ccc(C(F)(F)F)cc6)cn5)c(Cl)c4)CC3)cc2)cc1.Cl.

What is the InChIKey of 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is PSSPWXIXZBJXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41ClF3N3O4.ClH/c1-30-3-5-32(6-4-30)19-24-52-37-14-9-33(10-15-37)28-49-20-22-50(23-21-49)41(51)18-11-35-25-31(2)42(39(44)26-35)54-40-17-16-38(27-48-40)53-29-34-7-12-36(13-8-34)43(45,46)47;/h3-18,25-27H,19-24,28-29H2,1-2H3;1H.

What are the key properties of 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 792.73 g/mol, XLogP of 10.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 173483927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).