(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

C24H23Cl2F3N2O5 — CID 505641

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCN(C)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)OC(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C24H23Cl2F3N2O5/c1-23(2,24(27,28)29)36-22(35)19(32)12-20(33)31(13-14-5-10-17(25)18(26)11-14)16-8-6-15(7-9-16)21(34)30(3)4/h5-11H,12-13H2,1-4H3
InChIKeyBOKQWHDGFZDWHI-UHFFFAOYSA-N
MW547.36 g/mol
LogP5.07
Rot. Bonds8

About (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate

(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (PubChem CID 505641) has the molecular formula C24H23Cl2F3N2O5 and a molecular weight of 547.36 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
PubChem CID505641
Molecular FormulaC24H23Cl2F3N2O5
Molecular Weight547.36 g/mol
Exact Mass546.09
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
SMILESCN(C)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)OC(C)(C)C(F)(F)F)cc1
InChIInChI=1S/C24H23Cl2F3N2O5/c1-23(2,24(27,28)29)36-22(35)19(32)12-20(33)31(13-14-5-10-17(25)18(26)11-14)16-8-6-15(7-9-16)21(34)30(3)4/h5-11H,12-13H2,1-4H3
InChIKeyBOKQWHDGFZDWHI-UHFFFAOYSA-N
XLogP5.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate (CID 505641) is (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is CN(C)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)OC(C)(C)C(F)(F)F)cc1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
The InChIKey is BOKQWHDGFZDWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N2O5/c1-23(2,24(27,28)29)36-22(35)19(32)12-20(33)31(13-14-5-10-17(25)18(26)11-14)16-8-6-15(7-9-16)21(34)30(3)4/h5-11H,12-13H2,1-4H3.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate?
(1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate has a molecular weight of 547.36 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).