(E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione

C26H28F2N2O2 — CID 151073778

IUPAC(E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)N1CCN(c2c(F)cccc2F)CC1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C26H28F2N2O2/c27-22-7-4-8-23(28)26(22)30-17-15-29(16-18-30)25(32)14-13-24(31)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h4,7-14,19H,1-3,5-6,15-18H2/b14-13+
InChIKeyMIRGAOHVSMGLGV-BUHFOSPRSA-N
MW438.52 g/mol
LogP5.10
Rot. Bonds5

About (E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione

(E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione (PubChem CID 151073778) has the molecular formula C26H28F2N2O2 and a molecular weight of 438.52 g/mol. Its IUPAC name is (E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione
PubChem CID151073778
Molecular FormulaC26H28F2N2O2
Molecular Weight438.52 g/mol
Exact Mass438.21
IUPAC Name(E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)N1CCN(c2c(F)cccc2F)CC1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C26H28F2N2O2/c27-22-7-4-8-23(28)26(22)30-17-15-29(16-18-30)25(32)14-13-24(31)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h4,7-14,19H,1-3,5-6,15-18H2/b14-13+
InChIKeyMIRGAOHVSMGLGV-BUHFOSPRSA-N
XLogP5.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione?
The IUPAC name of (E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione (CID 151073778) is (E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione is O=C(/C=C/C(=O)N1CCN(c2c(F)cccc2F)CC1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione?
The InChIKey is MIRGAOHVSMGLGV-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H28F2N2O2/c27-22-7-4-8-23(28)26(22)30-17-15-29(16-18-30)25(32)14-13-24(31)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h4,7-14,19H,1-3,5-6,15-18H2/b14-13+.
What are the key properties of (E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione?
(E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione has a molecular weight of 438.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-cyclohexylphenyl)-4-[4-(2,6-difluorophenyl)piperazin-1-yl]but-2-ene-1,4-dione is sourced from PubChem (CID 151073778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).