[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate

C24H25Cl6N2O6PS — CID 90759858

IUPAC[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate
SMILESCOc1ccc(C(C#N)=Cc2ccc(N3CCC(OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)CC3)s2)cc1OC
InChIInChI=1S/C24H25Cl6N2O6PS/c1-34-20-5-3-16(12-21(20)35-2)17(13-31)11-19-4-6-22(40-19)32-9-7-18(8-10-32)38-39(33,36-14-23(25,26)27)37-15-24(28,29)30/h3-6,11-12,18H,7-10,14-15H2,1-2H3
InChIKeyZTCBAYYSGLIETB-UHFFFAOYSA-N
MW713.23 g/mol
LogP8.70
Rot. Bonds11

About [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate

[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate (PubChem CID 90759858) has the molecular formula C24H25Cl6N2O6PS and a molecular weight of 713.23 g/mol. Its IUPAC name is [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate.

Molecular Properties

Compound Name[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate
PubChem CID90759858
Molecular FormulaC24H25Cl6N2O6PS
Molecular Weight713.23 g/mol
Exact Mass709.93
IUPAC Name[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate
SMILESCOc1ccc(C(C#N)=Cc2ccc(N3CCC(OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)CC3)s2)cc1OC
InChIInChI=1S/C24H25Cl6N2O6PS/c1-34-20-5-3-16(12-21(20)35-2)17(13-31)11-19-4-6-22(40-19)32-9-7-18(8-10-32)38-39(33,36-14-23(25,26)27)37-15-24(28,29)30/h3-6,11-12,18H,7-10,14-15H2,1-2H3
InChIKeyZTCBAYYSGLIETB-UHFFFAOYSA-N
XLogP8.70
TPSA90.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.23
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate?
The IUPAC name of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate (CID 90759858) is [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate.
What is the SMILES notation for [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate?
The canonical SMILES for [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate is COc1ccc(C(C#N)=Cc2ccc(N3CCC(OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)CC3)s2)cc1OC.
What is the InChIKey of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate?
The InChIKey is ZTCBAYYSGLIETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl6N2O6PS/c1-34-20-5-3-16(12-21(20)35-2)17(13-31)11-19-4-6-22(40-19)32-9-7-18(8-10-32)38-39(33,36-14-23(25,26)27)37-15-24(28,29)30/h3-6,11-12,18H,7-10,14-15H2,1-2H3.
What are the key properties of [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate?
[1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate has a molecular weight of 713.23 g/mol, XLogP of 8.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] bis(2,2,2-trichloroethyl) phosphate is sourced from PubChem (CID 90759858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).