4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide

C22H18Cl2F3NO2S — CID 86695998

IUPAC4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC1(C)CSC1
InChIInChI=1S/C22H18Cl2F3NO2S/c1-12-5-13(3-4-17(12)20(30)28-21(2)10-31-11-21)19(29)9-18(22(25,26)27)14-6-15(23)8-16(24)7-14/h3-9H,10-11H2,1-2H3,(H,28,30)/b18-9+
InChIKeyCGSOTVQCJJHNJD-GIJQJNRQSA-N
MW488.36 g/mol
LogP6.37
Rot. Bonds5

About 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide

4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide (PubChem CID 86695998) has the molecular formula C22H18Cl2F3NO2S and a molecular weight of 488.36 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide
PubChem CID86695998
Molecular FormulaC22H18Cl2F3NO2S
Molecular Weight488.36 g/mol
Exact Mass487.04
IUPAC Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC1(C)CSC1
InChIInChI=1S/C22H18Cl2F3NO2S/c1-12-5-13(3-4-17(12)20(30)28-21(2)10-31-11-21)19(29)9-18(22(25,26)27)14-6-15(23)8-16(24)7-14/h3-9H,10-11H2,1-2H3,(H,28,30)/b18-9+
InChIKeyCGSOTVQCJJHNJD-GIJQJNRQSA-N
XLogP6.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.36
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide?
The IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide (CID 86695998) is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide is Cc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC1(C)CSC1.
What is the InChIKey of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide?
The InChIKey is CGSOTVQCJJHNJD-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H18Cl2F3NO2S/c1-12-5-13(3-4-17(12)20(30)28-21(2)10-31-11-21)19(29)9-18(22(25,26)27)14-6-15(23)8-16(24)7-14/h3-9H,10-11H2,1-2H3,(H,28,30)/b18-9+.
What are the key properties of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide?
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide has a molecular weight of 488.36 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(3-methylthietan-3-yl)benzamide is sourced from PubChem (CID 86695998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).