4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid

C24H18ClF4N3O7 — CID 154684936

IUPAC4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnn(COC(=O)CCC(=O)O)c(=O)c1
InChIInChI=1S/C24H18ClF4N3O7/c1-12-6-13(26)2-3-18(12)39-19-9-16(24(27,28)29)17(25)8-15(19)23(37)31-14-7-20(33)32(30-10-14)11-38-22(36)5-4-21(34)35/h2-3,6-10H,4-5,11H2,1H3,(H,31,37)(H,34,35)
InChIKeyTXAWPMVTBFOCCO-UHFFFAOYSA-N
MW571.87 g/mol
LogP4.77
Rot. Bonds9

About 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid

4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 154684936) has the molecular formula C24H18ClF4N3O7 and a molecular weight of 571.87 g/mol. Its IUPAC name is 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
PubChem CID154684936
Molecular FormulaC24H18ClF4N3O7
Molecular Weight571.87 g/mol
Exact Mass571.08
IUPAC Name4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnn(COC(=O)CCC(=O)O)c(=O)c1
InChIInChI=1S/C24H18ClF4N3O7/c1-12-6-13(26)2-3-18(12)39-19-9-16(24(27,28)29)17(25)8-15(19)23(37)31-14-7-20(33)32(30-10-14)11-38-22(36)5-4-21(34)35/h2-3,6-10H,4-5,11H2,1H3,(H,31,37)(H,34,35)
InChIKeyTXAWPMVTBFOCCO-UHFFFAOYSA-N
XLogP4.77
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.87
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-2-(4-fluoro-2-methylphenoxy)-N-[1-(hydroxymethyl)-6-oxopyridazin-4-yl]-4-(trifluoromethyl)benzamide;4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methyl 2-methylpropanoate
CID 165111330
4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 164969919
azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 175149128
5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 176866222
N-(3-carbamoylphenyl)-4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzamide
CID 137406555
tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate
CID 176866190
5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
CID 167320519
tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487376
ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
CID 163361474
N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide
CID 163361330
4,5-dichloro-N-(1-ethyl-2-oxo-4-pyridinyl)-2-(4-fluoro-2-methoxyphenoxy)benzamide
CID 138493367
methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
CID 163361451

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid (CID 154684936) is 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnn(COC(=O)CCC(=O)O)c(=O)c1.
What is the InChIKey of 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is TXAWPMVTBFOCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N3O7/c1-12-6-13(26)2-3-18(12)39-19-9-16(24(27,28)29)17(25)8-15(19)23(37)31-14-7-20(33)32(30-10-14)11-38-22(36)5-4-21(34)35/h2-3,6-10H,4-5,11H2,1H3,(H,31,37)(H,34,35).
What are the key properties of 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid?
4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 571.87 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 154684936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).