[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid

C21H22Cl2F3N2O5P — CID 170275932

IUPAC[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
SMILESCC(C)CC(C(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1)P(=O)(O)O
InChIInChI=1S/C21H22Cl2F3N2O5P/c1-11(2)7-18(34(31,32)33)20(30)27-13-4-6-17(14(10-13)21(24,25)26)28-19(29)9-12-3-5-15(22)16(23)8-12/h3-6,8,10-11,18H,7,9H2,1-2H3,(H,27,30)(H,28,29)(H2,31,32,33)
InChIKeyJBDLKPOJGAAPJH-UHFFFAOYSA-N
MW541.29 g/mol
LogP5.72
Rot. Bonds8

About [1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid

[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid (PubChem CID 170275932) has the molecular formula C21H22Cl2F3N2O5P and a molecular weight of 541.29 g/mol. Its IUPAC name is [1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
PubChem CID170275932
Molecular FormulaC21H22Cl2F3N2O5P
Molecular Weight541.29 g/mol
Exact Mass540.06
IUPAC Name[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
SMILESCC(C)CC(C(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1)P(=O)(O)O
InChIInChI=1S/C21H22Cl2F3N2O5P/c1-11(2)7-18(34(31,32)33)20(30)27-13-4-6-17(14(10-13)21(24,25)26)28-19(29)9-12-3-5-15(22)16(23)8-12/h3-6,8,10-11,18H,7,9H2,1-2H3,(H,27,30)(H,28,29)(H2,31,32,33)
InChIKeyJBDLKPOJGAAPJH-UHFFFAOYSA-N
XLogP5.72
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.29
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-N-[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]acetamide
CID 47078901
[(2R)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
CID 170276026
[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
CID 170276024
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 7957082
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 2101244
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 27252298
N-(2-chloropropyl)-2-(3,4-dichlorophenyl)acetamide
CID 114296344
(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
(2R)-N-[4-acetamido-2-(trifluoromethyl)phenyl]-2-aminopropanamide
CID 78973301
2-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)acetamide
CID 8743954
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The IUPAC name of [1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid (CID 170275932) is [1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid.
What is the SMILES notation for [1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The canonical SMILES for [1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid is CC(C)CC(C(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1)P(=O)(O)O.
What is the InChIKey of [1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The InChIKey is JBDLKPOJGAAPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3N2O5P/c1-11(2)7-18(34(31,32)33)20(30)27-13-4-6-17(14(10-13)21(24,25)26)28-19(29)9-12-3-5-15(22)16(23)8-12/h3-6,8,10-11,18H,7,9H2,1-2H3,(H,27,30)(H,28,29)(H2,31,32,33).
What are the key properties of [1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid has a molecular weight of 541.29 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid is sourced from PubChem (CID 170275932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).