4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C23H20Cl2F6N2O3 — CID 123769444

IUPAC4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESCc1cc(C(=O)CC(C)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C23H20Cl2F6N2O3/c1-12-5-13(3-4-17(12)20(36)32-10-19(35)33-11-22(26,27)28)18(34)9-21(2,23(29,30)31)14-6-15(24)8-16(25)7-14/h3-8H,9-11H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyOSNUADOSTRAPEW-UHFFFAOYSA-N
MW557.32 g/mol
LogP5.80
Rot. Bonds8

About 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 123769444) has the molecular formula C23H20Cl2F6N2O3 and a molecular weight of 557.32 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
PubChem CID123769444
Molecular FormulaC23H20Cl2F6N2O3
Molecular Weight557.32 g/mol
Exact Mass556.08
IUPAC Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
SMILESCc1cc(C(=O)CC(C)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C23H20Cl2F6N2O3/c1-12-5-13(3-4-17(12)20(36)32-10-19(35)33-11-22(26,27)28)18(34)9-21(2,23(29,30)31)14-6-15(24)8-16(25)7-14/h3-8H,9-11H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyOSNUADOSTRAPEW-UHFFFAOYSA-N
XLogP5.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.32
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 18105664
4-[(E)-hydroxyiminomethyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 170943873
2-[[[4-[(E)-C-[2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methylpropyl]-N-hydroxycarbonimidoyl]-2-methylphenyl]-hydroxymethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 172967268
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 91379496
4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 159265661
cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
CID 164702634
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide
CID 89444270
2,4-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78785997
4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 130352601
4-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 47102738
4-[(5R)-5-[4-chloro-6-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 166528973
2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid
CID 167454649

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 123769444) is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is Cc1cc(C(=O)CC(C)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(=O)NCC(F)(F)F.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
The InChIKey is OSNUADOSTRAPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F6N2O3/c1-12-5-13(3-4-17(12)20(36)32-10-19(35)33-11-22(26,27)28)18(34)9-21(2,23(29,30)31)14-6-15(24)8-16(25)7-14/h3-8H,9-11H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide has a molecular weight of 557.32 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is sourced from PubChem (CID 123769444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).