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

C45H44Cl2F3N3O4 — CID 173484072

About 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 173484072) has the molecular formula C45H44Cl2F3N3O4 and a molecular weight of 818.76 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-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 173484072
• Molecular Formula: C45H44Cl2F3N3O4
• Molecular Weight: 818.76 g/mol
• Exact Mass: 817.27
• IUPAC Name: 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(C5CC5)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1.Cl
• InChI: InChI=1S/C45H43ClF3N3O4.ClH/c1-31-26-35(27-41(46)44(31)56-42-18-17-40(28-50-42)55-30-34-6-13-38(14-7-34)45(47,48)49)8-19-43(53)52-23-21-51(22-24-52)29-33-4-2-32(3-5-33)20-25-54-39-15-11-37(12-16-39)36-9-10-36;/h2-8,11-19,26-28,36H,9-10,20-25,29-30H2,1H3;1H
• InChIKey: LELYUJTTWVPMAB-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.76
LogP ≤ 5	10.71
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-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 173484072) is 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(C5CC5)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1.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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is LELYUJTTWVPMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43ClF3N3O4.ClH/c1-31-26-35(27-41(46)44(31)56-42-18-17-40(28-50-42)55-30-34-6-13-38(14-7-34)45(47,48)49)8-19-43(53)52-23-21-51(22-24-52)29-33-4-2-32(3-5-33)20-25-54-39-15-11-37(12-16-39)36-9-10-36;/h2-8,11-19,26-28,36H,9-10,20-25,29-30H2,1H3;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-cyclopropylphenoxy)ethyl]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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 818.76 g/mol, XLogP of 10.71, 14 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-cyclopropylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 173484072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).