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

C45H45ClF3N3O4 — CID 173483800

About 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 173483800) has the molecular formula C45H45ClF3N3O4 and a molecular weight of 784.32 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-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 173483800
• Molecular Formula: C45H45ClF3N3O4
• Molecular Weight: 784.32 g/mol
• Exact Mass: 783.31
• IUPAC Name: 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1
• InChI: InChI=1S/C45H45ClF3N3O4/c1-31(2)37-11-15-39(16-12-37)54-25-20-33-4-6-34(7-5-33)29-51-21-23-52(24-22-51)43(53)19-10-36-26-32(3)44(41(46)27-36)56-42-18-17-40(28-50-42)55-30-35-8-13-38(14-9-35)45(47,48)49/h4-19,26-28,31H,20-25,29-30H2,1-3H3
• InChIKey: NWRARPMVMISYAH-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.32
LogP ≤ 5	10.54
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-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 173483800) is 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1.

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-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is NWRARPMVMISYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45ClF3N3O4/c1-31(2)37-11-15-39(16-12-37)54-25-20-33-4-6-34(7-5-33)29-51-21-23-52(24-22-51)43(53)19-10-36-26-32(3)44(41(46)27-36)56-42-18-17-40(28-50-42)55-30-35-8-13-38(14-9-35)45(47,48)49/h4-19,26-28,31H,20-25,29-30H2,1-3H3.

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-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 784.32 g/mol, XLogP of 10.54, 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-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 173483800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).