(E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one

C40H38F2N2O4 — CID 155463554

IUPAC(E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccc(-c3cc(/C=C/C(=O)N4CCC(Oc5ccc(-c6cccc(F)c6)cc5)CC4)ccc3F)cc2)CC1
InChIInChI=1S/C40H38F2N2O4/c1-2-39(45)43-22-18-35(19-23-43)48-34-14-10-30(11-15-34)37-26-28(6-16-38(37)42)7-17-40(46)44-24-20-36(21-25-44)47-33-12-8-29(9-13-33)31-4-3-5-32(41)27-31/h2-17,26-27,35-36H,1,18-25H2/b17-7+
InChIKeyKZSRJFGXKHQPQM-REZTVBANSA-N
MW648.75 g/mol
LogP7.94
Rot. Bonds9

About (E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one

(E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one (PubChem CID 155463554) has the molecular formula C40H38F2N2O4 and a molecular weight of 648.75 g/mol. Its IUPAC name is (E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one
PubChem CID155463554
Molecular FormulaC40H38F2N2O4
Molecular Weight648.75 g/mol
Exact Mass648.28
IUPAC Name(E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccc(-c3cc(/C=C/C(=O)N4CCC(Oc5ccc(-c6cccc(F)c6)cc5)CC4)ccc3F)cc2)CC1
InChIInChI=1S/C40H38F2N2O4/c1-2-39(45)43-22-18-35(19-23-43)48-34-14-10-30(11-15-34)37-26-28(6-16-38(37)42)7-17-40(46)44-24-20-36(21-25-44)47-33-12-8-29(9-13-33)31-4-3-5-32(41)27-31/h2-17,26-27,35-36H,1,18-25H2/b17-7+
InChIKeyKZSRJFGXKHQPQM-REZTVBANSA-N
XLogP7.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[4-[4-(4-fluorophenyl)phenoxy]piperidin-1-yl]-3-[3-fluoro-5-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one
CID 154968403
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478
4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 154968476
N-[4-[3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 154587112
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 84561806
N-[4-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 146733338
1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587269
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 84561773
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
2-(3-fluorophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]ethanone
CID 50846863
1-[4-[4-(2-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587085
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one (CID 155463554) is (E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc(-c3cc(/C=C/C(=O)N4CCC(Oc5ccc(-c6cccc(F)c6)cc5)CC4)ccc3F)cc2)CC1.
What is the InChIKey of (E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one?
The InChIKey is KZSRJFGXKHQPQM-REZTVBANSA-N. The full InChI is InChI=1S/C40H38F2N2O4/c1-2-39(45)43-22-18-35(19-23-43)48-34-14-10-30(11-15-34)37-26-28(6-16-38(37)42)7-17-40(46)44-24-20-36(21-25-44)47-33-12-8-29(9-13-33)31-4-3-5-32(41)27-31/h2-17,26-27,35-36H,1,18-25H2/b17-7+.
What are the key properties of (E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one?
(E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one has a molecular weight of 648.75 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 155463554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).