(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

C40H38F2N2O4 — CID 154968403

IUPAC(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
SMILESC=CC(=O)N1CCC(Oc2ccc(-c3cc(F)cc(/C=C/C(=O)N4CCC(Oc5ccc(-c6ccc(F)cc6)cc5)CC4)c3)cc2)CC1
InChIInChI=1S/C40H38F2N2O4/c1-2-39(45)43-21-17-37(18-22-43)48-36-14-8-31(9-15-36)32-25-28(26-34(42)27-32)3-16-40(46)44-23-19-38(20-24-44)47-35-12-6-30(7-13-35)29-4-10-33(41)11-5-29/h2-16,25-27,37-38H,1,17-24H2/b16-3+
InChIKeyRFBDRJMKIPXDGB-HQYXKAPLSA-N
MW648.75 g/mol
LogP7.94
Rot. Bonds9

About (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

(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 (PubChem CID 154968403) has the molecular formula C40H38F2N2O4 and a molecular weight of 648.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154968403
Molecular FormulaC40H38F2N2O4
Molecular Weight648.75 g/mol
Exact Mass648.28
IUPAC Name(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
SMILESC=CC(=O)N1CCC(Oc2ccc(-c3cc(F)cc(/C=C/C(=O)N4CCC(Oc5ccc(-c6ccc(F)cc6)cc5)CC4)c3)cc2)CC1
InChIInChI=1S/C40H38F2N2O4/c1-2-39(45)43-21-17-37(18-22-43)48-36-14-8-31(9-15-36)32-25-28(26-34(42)27-32)3-16-40(46)44-23-19-38(20-24-44)47-35-12-6-30(7-13-35)29-4-10-33(41)11-5-29/h2-16,25-27,37-38H,1,17-24H2/b16-3+
InChIKeyRFBDRJMKIPXDGB-HQYXKAPLSA-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-(4-fluorophenyl)phenoxy]piperidin-1-yl]-3-[3-fluoro-5-[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-(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
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478
N-[4-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 146733338
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
1-[4-(3-hydroxy-5-phenylphenoxy)piperidin-1-yl]prop-2-en-1-one
CID 149110974
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 84561806
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
1-[4-[4-(2-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587085
3-(3,5-difluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 67540558
(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8967264
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
2-chloro-1-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]ethanone
CID 166407433

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CCC(Oc2ccc(-c3cc(F)cc(/C=C/C(=O)N4CCC(Oc5ccc(-c6ccc(F)cc6)cc5)CC4)c3)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is RFBDRJMKIPXDGB-HQYXKAPLSA-N. The full InChI is InChI=1S/C40H38F2N2O4/c1-2-39(45)43-21-17-37(18-22-43)48-36-14-8-31(9-15-36)32-25-28(26-34(42)27-32)3-16-40(46)44-23-19-38(20-24-44)47-35-12-6-30(7-13-35)29-4-10-33(41)11-5-29/h2-16,25-27,37-38H,1,17-24H2/b16-3+.
What are the key properties of (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?
(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 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-(4-fluorophenyl)phenoxy]piperidin-1-yl]-3-[3-fluoro-5-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 154968403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).