2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide

C25H20Cl2FNO2S — CID 4245721

IUPAC2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)C1(c2ccccc2Cl)CCCC(=Cc2cccs2)C1=O
InChIInChI=1S/C25H20Cl2FNO2S/c1-29(24(31)22-20(27)11-4-12-21(22)28)25(18-9-2-3-10-19(18)26)13-5-7-16(23(25)30)15-17-8-6-14-32-17/h2-4,6,8-12,14-15H,5,7,13H2,1H3
InChIKeyZUEXUUCCGBCUSC-UHFFFAOYSA-N
MW488.41 g/mol
LogP7.00
Rot. Bonds4

About 2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide

2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide (PubChem CID 4245721) has the molecular formula C25H20Cl2FNO2S and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide
PubChem CID4245721
Molecular FormulaC25H20Cl2FNO2S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC Name2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)C1(c2ccccc2Cl)CCCC(=Cc2cccs2)C1=O
InChIInChI=1S/C25H20Cl2FNO2S/c1-29(24(31)22-20(27)11-4-12-21(22)28)25(18-9-2-3-10-19(18)26)13-5-7-16(23(25)30)15-17-8-6-14-32-17/h2-4,6,8-12,14-15H,5,7,13H2,1H3
InChIKeyZUEXUUCCGBCUSC-UHFFFAOYSA-N
XLogP7.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 57.00
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 2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide?
The IUPAC name of 2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide (CID 4245721) is 2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide?
The canonical SMILES for 2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide is CN(C(=O)c1c(F)cccc1Cl)C1(c2ccccc2Cl)CCCC(=Cc2cccs2)C1=O.
What is the InChIKey of 2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide?
The InChIKey is ZUEXUUCCGBCUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FNO2S/c1-29(24(31)22-20(27)11-4-12-21(22)28)25(18-9-2-3-10-19(18)26)13-5-7-16(23(25)30)15-17-8-6-14-32-17/h2-4,6,8-12,14-15H,5,7,13H2,1H3.
What are the key properties of 2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide?
2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide has a molecular weight of 488.41 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 4245721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).