4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide

C21H20Cl2F3N3O3 — CID 25162413

IUPAC4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2F3N3O3/c1-29(12-18(30)28-15-8-9-17(23)16(11-15)21(24,25)26)19(31)3-2-10-27-20(32)13-4-6-14(22)7-5-13/h4-9,11H,2-3,10,12H2,1H3,(H,27,32)(H,28,30)
InChIKeySTKDOFMLXFKJFT-UHFFFAOYSA-N
MW490.31 g/mol
LogP4.62
Rot. Bonds8

About 4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide

4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide (PubChem CID 25162413) has the molecular formula C21H20Cl2F3N3O3 and a molecular weight of 490.31 g/mol. Its IUPAC name is 4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide
PubChem CID25162413
Molecular FormulaC21H20Cl2F3N3O3
Molecular Weight490.31 g/mol
Exact Mass489.08
IUPAC Name4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2F3N3O3/c1-29(12-18(30)28-15-8-9-17(23)16(11-15)21(24,25)26)19(31)3-2-10-27-20(32)13-4-6-14(22)7-5-13/h4-9,11H,2-3,10,12H2,1H3,(H,27,32)(H,28,30)
InChIKeySTKDOFMLXFKJFT-UHFFFAOYSA-N
XLogP4.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.31
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide (CID 25162413) is 4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide?
The InChIKey is STKDOFMLXFKJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O3/c1-29(12-18(30)28-15-8-9-17(23)16(11-15)21(24,25)26)19(31)3-2-10-27-20(32)13-4-6-14(22)7-5-13/h4-9,11H,2-3,10,12H2,1H3,(H,27,32)(H,28,30).
What are the key properties of 4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide has a molecular weight of 490.31 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 25162413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).