[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

C21H21ClF2N2O4 — CID 42965752

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H21ClF2N2O4/c1-12(2)9-18(26-20(28)13-3-5-14(22)6-4-13)21(29)30-11-19(27)25-17-8-7-15(23)10-16(17)24/h3-8,10,12,18H,9,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyUZDBTEQZUHBXHZ-UHFFFAOYSA-N
MW438.86 g/mol
LogP3.94
Rot. Bonds8

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (PubChem CID 42965752) has the molecular formula C21H21ClF2N2O4 and a molecular weight of 438.86 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
PubChem CID42965752
Molecular FormulaC21H21ClF2N2O4
Molecular Weight438.86 g/mol
Exact Mass438.12
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H21ClF2N2O4/c1-12(2)9-18(26-20(28)13-3-5-14(22)6-4-13)21(29)30-11-19(27)25-17-8-7-15(23)10-16(17)24/h3-8,10,12,18H,9,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyUZDBTEQZUHBXHZ-UHFFFAOYSA-N
XLogP3.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate with MolForge

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 42965779
(2-acetamido-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 2128639
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882131
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648812
[2-(methylcarbamoylamino)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351586
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55464340
[2-(4-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563182
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782627
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
4-chloro-N-[(2R)-1-(3-fluoroanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 9412555
[2-(2,4-difluoroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872967

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (CID 42965752) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The InChIKey is UZDBTEQZUHBXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O4/c1-12(2)9-18(26-20(28)13-3-5-14(22)6-4-13)21(29)30-11-19(27)25-17-8-7-15(23)10-16(17)24/h3-8,10,12,18H,9,11H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate has a molecular weight of 438.86 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 42965752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).