4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile

C42H37ClF3N5O4 — CID 53361028

IUPAC4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(F)(F)F)cn4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1
InChIInChI=1S/C42H37ClF3N5O4/c1-29-22-34(23-37(43)41(29)55-39-14-12-36(26-49-39)54-28-33-8-4-31(24-47)5-9-33)10-15-40(52)51-19-17-50(18-20-51)27-32-6-2-30(3-7-32)16-21-53-38-13-11-35(25-48-38)42(44,45)46/h2-15,22-23,25-26H,16-21,27-28H2,1H3/b15-10+
InChIKeyLBIRJWWHLUNELT-XNTDXEJSSA-N
MW768.24 g/mol
LogP8.68
Rot. Bonds13

About 4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile

4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 53361028) has the molecular formula C42H37ClF3N5O4 and a molecular weight of 768.24 g/mol. Its IUPAC name is 4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
PubChem CID53361028
Molecular FormulaC42H37ClF3N5O4
Molecular Weight768.24 g/mol
Exact Mass767.25
IUPAC Name4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(F)(F)F)cn4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1
InChIInChI=1S/C42H37ClF3N5O4/c1-29-22-34(23-37(43)41(29)55-39-14-12-36(26-49-39)54-28-33-8-4-31(24-47)5-9-33)10-15-40(52)51-19-17-50(18-20-51)27-32-6-2-30(3-7-32)16-21-53-38-13-11-35(25-48-38)42(44,45)46/h2-15,22-23,25-26H,16-21,27-28H2,1H3/b15-10+
InChIKeyLBIRJWWHLUNELT-XNTDXEJSSA-N
XLogP8.68
TPSA100.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.24
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (CID 53361028) is 4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(F)(F)F)cn4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is LBIRJWWHLUNELT-XNTDXEJSSA-N. The full InChI is InChI=1S/C42H37ClF3N5O4/c1-29-22-34(23-37(43)41(29)55-39-14-12-36(26-49-39)54-28-33-8-4-31(24-47)5-9-33)10-15-40(52)51-19-17-50(18-20-51)27-32-6-2-30(3-7-32)16-21-53-38-13-11-35(25-48-38)42(44,45)46/h2-15,22-23,25-26H,16-21,27-28H2,1H3/b15-10+.
What are the key properties of 4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?
4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 768.24 g/mol, XLogP of 8.68, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-chloro-6-methyl-4-[(E)-3-oxo-3-[4-[[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 53361028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).