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

C68H52Cl3F12N9O16 — CID 165111330

IUPAC5-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
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnn(CO)c(=O)c1.Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnn(COC(=O)C(C)C)c(=O)c1.Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnn(COC(=O)CCC(=O)O)c(=O)c1
InChIInChI=1S/C24H18ClF4N3O7.C24H20ClF4N3O5.C20H14ClF4N3O4/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;1-12(2)23(35)36-11-32-21(33)7-15(10-30-32)31-22(34)16-8-18(25)17(24(27,28)29)9-20(16)37-19-5-4-14(26)6-13(19)3;1-10-4-11(22)2-3-16(10)32-17-7-14(20(23,24)25)15(21)6-13(17)19(31)27-12-5-18(30)28(9-29)26-8-12/h2-3,6-10H,4-5,11H2,1H3,(H,31,37)(H,34,35);4-10,12H,11H2,1-3H3,(H,31,34);2-8,29H,9H2,1H3,(H,27,31)
InChIKeyZZQKFDNSDZRXQT-UHFFFAOYSA-N
MW1585.55 g/mol
LogP14.69
Rot. Bonds21

About 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

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 (PubChem CID 165111330) has the molecular formula C68H52Cl3F12N9O16 and a molecular weight of 1585.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID165111330
Molecular FormulaC68H52Cl3F12N9O16
Molecular Weight1585.55 g/mol
Exact Mass1583.24
IUPAC Name5-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
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnn(CO)c(=O)c1.Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnn(COC(=O)C(C)C)c(=O)c1.Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnn(COC(=O)CCC(=O)O)c(=O)c1
InChIInChI=1S/C24H18ClF4N3O7.C24H20ClF4N3O5.C20H14ClF4N3O4/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;1-12(2)23(35)36-11-32-21(33)7-15(10-30-32)31-22(34)16-8-18(25)17(24(27,28)29)9-20(16)37-19-5-4-14(26)6-13(19)3;1-10-4-11(22)2-3-16(10)32-17-7-14(20(23,24)25)15(21)6-13(17)19(31)27-12-5-18(30)28(9-29)26-8-12/h2-3,6-10H,4-5,11H2,1H3,(H,31,37)(H,34,35);4-10,12H,11H2,1-3H3,(H,31,34);2-8,29H,9H2,1H3,(H,27,31)
InChIKeyZZQKFDNSDZRXQT-UHFFFAOYSA-N
XLogP14.69
TPSA329.79 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.55
LogP ≤ 514.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Related Compounds

4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 154684936
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
5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
CID 167320519
ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
CID 163361474
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
tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487376
4-cyclopropyl-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243981
4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170204175
4-cyclopropyl-N-[4-(1-fluoro-2-hydroxyethoxy)phenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 169079462

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnn(CO)c(=O)c1.Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnn(COC(=O)C(C)C)c(=O)c1.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 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?
The InChIKey is ZZQKFDNSDZRXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N3O7.C24H20ClF4N3O5.C20H14ClF4N3O4/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;1-12(2)23(35)36-11-32-21(33)7-15(10-30-32)31-22(34)16-8-18(25)17(24(27,28)29)9-20(16)37-19-5-4-14(26)6-13(19)3;1-10-4-11(22)2-3-16(10)32-17-7-14(20(23,24)25)15(21)6-13(17)19(31)27-12-5-18(30)28(9-29)26-8-12/h2-3,6-10H,4-5,11H2,1H3,(H,31,37)(H,34,35);4-10,12H,11H2,1-3H3,(H,31,34);2-8,29H,9H2,1H3,(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 1585.55 g/mol, XLogP of 14.69, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165111330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).