(E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C46H45ClF3N3O4 — CID 89123029

About (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 89123029) has the molecular formula C46H45ClF3N3O4 and a molecular weight of 796.33 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 89123029
• Molecular Formula: C46H45ClF3N3O4
• Molecular Weight: 796.33 g/mol
• Exact Mass: 795.31
• IUPAC Name: (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc5c(c4)CCCC5)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1
• InChI: InChI=1S/C46H45ClF3N3O4/c1-32-26-36(27-42(47)45(32)57-43-18-17-41(29-51-43)56-31-35-10-14-39(15-11-35)46(48,49)50)12-19-44(54)53-23-21-52(22-24-53)30-34-8-6-33(7-9-34)20-25-55-40-16-13-37-4-2-3-5-38(37)28-40/h6-19,26-29H,2-5,20-25,30-31H2,1H3/b19-12+
• InChIKey: SQPHACPVQVEXBA-XDHOZWIPSA-N
• XLogP: 10.29
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.33
LogP ≤ 5	10.29
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 (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 89123029) is (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc5c(c4)CCCC5)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1.

What is the InChIKey of (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is SQPHACPVQVEXBA-XDHOZWIPSA-N. The full InChI is InChI=1S/C46H45ClF3N3O4/c1-32-26-36(27-42(47)45(32)57-43-18-17-41(29-51-43)56-31-35-10-14-39(15-11-35)46(48,49)50)12-19-44(54)53-23-21-52(22-24-53)30-34-8-6-33(7-9-34)20-25-55-40-16-13-37-4-2-3-5-38(37)28-40/h6-19,26-29H,2-5,20-25,30-31H2,1H3/b19-12+.

What are the key properties of (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 796.33 g/mol, XLogP of 10.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89123029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).