[3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

C20H18Cl2F3NO3S — CID 55324424

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18Cl2F3NO3S/c1-30-8-7-17(26-18(27)15-6-5-14(21)10-16(15)22)19(28)29-11-12-3-2-4-13(9-12)20(23,24)25/h2-6,9-10,17H,7-8,11H2,1H3,(H,26,27)
InChIKeyMNFGWEVIFLWJDN-UHFFFAOYSA-N
MW480.34 g/mol
LogP5.61
Rot. Bonds8

About [3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

[3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 55324424) has the molecular formula C20H18Cl2F3NO3S and a molecular weight of 480.34 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID55324424
Molecular FormulaC20H18Cl2F3NO3S
Molecular Weight480.34 g/mol
Exact Mass479.03
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18Cl2F3NO3S/c1-30-8-7-17(26-18(27)15-6-5-14(21)10-16(15)22)19(28)29-11-12-3-2-4-13(9-12)20(23,24)25/h2-6,9-10,17H,7-8,11H2,1H3,(H,26,27)
InChIKeyMNFGWEVIFLWJDN-UHFFFAOYSA-N
XLogP5.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.34
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(2,3-difluorophenyl)methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55443592
(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
[2-(3-ethylanilino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324291
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982790
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
(3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906553
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324669
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55473645
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420283

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 55324424) is [3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is MNFGWEVIFLWJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO3S/c1-30-8-7-17(26-18(27)15-6-5-14(21)10-16(15)22)19(28)29-11-12-3-2-4-13(9-12)20(23,24)25/h2-6,9-10,17H,7-8,11H2,1H3,(H,26,27).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 480.34 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 55324424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).