(E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C41H38ClF3N4O4 — CID 89123309

About (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-(2-pyridin-2-yloxyethyl)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-pyridin-2-yloxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 89123309) has the molecular formula C41H38ClF3N4O4 and a molecular weight of 743.23 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-pyridin-2-yloxyethyl)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-pyridin-2-yloxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 89123309
• Molecular Formula: C41H38ClF3N4O4
• Molecular Weight: 743.23 g/mol
• Exact Mass: 742.25
• IUPAC Name: (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccccn4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cn1
• InChI: InChI=1S/C41H38ClF3N4O4/c1-29-24-33(25-36(42)40(29)53-38-15-14-35(26-47-38)52-28-32-9-12-34(13-10-32)41(43,44)45)11-16-39(50)49-21-19-48(20-22-49)27-31-7-5-30(6-8-31)17-23-51-37-4-2-3-18-46-37/h2-16,18,24-26H,17,19-23,27-28H2,1H3/b16-11+
• InChIKey: FMEYPDXVSLOVOG-LFIBNONCSA-N
• XLogP: 8.81
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.23
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-pyridin-2-yloxyethyl)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-pyridin-2-yloxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 89123309) is (E)-3-[3-chloro-5-methyl-4-[[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-(2-pyridin-2-yloxyethyl)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-pyridin-2-yloxyethyl)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-pyridin-2-yloxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccccn4)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-pyridin-2-yloxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is FMEYPDXVSLOVOG-LFIBNONCSA-N. The full InChI is InChI=1S/C41H38ClF3N4O4/c1-29-24-33(25-36(42)40(29)53-38-15-14-35(26-47-38)52-28-32-9-12-34(13-10-32)41(43,44)45)11-16-39(50)49-21-19-48(20-22-49)27-31-7-5-30(6-8-31)17-23-51-37-4-2-3-18-46-37/h2-16,18,24-26H,17,19-23,27-28H2,1H3/b16-11+.

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-pyridin-2-yloxyethyl)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-pyridin-2-yloxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 743.23 g/mol, XLogP of 8.81, 13 rotatable bonds, 0 hydrogen bond donors, and 7 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-pyridin-2-yloxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89123309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).