1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide

C26H25Cl2F3N4O3 — CID 145050358

IUPAC1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide
SMILESCC(C)C(COc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)NC(=O)C(F)(F)F.Clc1cccc(Cl)c1
InChIInChI=1S/C20H21F3N4O3.C6H4Cl2/c1-12(2)16(25-19(29)20(21,22)23)11-30-15-5-6-17-13(8-15)9-24-27(17)14-4-7-18(28)26(3)10-14;7-5-2-1-3-6(8)4-5/h4-10,12,16H,11H2,1-3H3,(H,25,29);1-4H
InChIKeyJJJQHKKYLZZMLL-UHFFFAOYSA-N
MW569.41 g/mol
LogP5.80
Rot. Bonds6

About 1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide

1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide (PubChem CID 145050358) has the molecular formula C26H25Cl2F3N4O3 and a molecular weight of 569.41 g/mol. Its IUPAC name is 1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide.

Molecular Properties

Compound Name1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide
PubChem CID145050358
Molecular FormulaC26H25Cl2F3N4O3
Molecular Weight569.41 g/mol
Exact Mass568.13
IUPAC Name1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide
SMILESCC(C)C(COc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)NC(=O)C(F)(F)F.Clc1cccc(Cl)c1
InChIInChI=1S/C20H21F3N4O3.C6H4Cl2/c1-12(2)16(25-19(29)20(21,22)23)11-30-15-5-6-17-13(8-15)9-24-27(17)14-4-7-18(28)26(3)10-14;7-5-2-1-3-6(8)4-5/h4-10,12,16H,11H2,1-3H3,(H,25,29);1-4H
InChIKeyJJJQHKKYLZZMLL-UHFFFAOYSA-N
XLogP5.80
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide?
The IUPAC name of 1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide (CID 145050358) is 1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide.
What is the SMILES notation for 1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide?
The canonical SMILES for 1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide is CC(C)C(COc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)NC(=O)C(F)(F)F.Clc1cccc(Cl)c1.
What is the InChIKey of 1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide?
The InChIKey is JJJQHKKYLZZMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3.C6H4Cl2/c1-12(2)16(25-19(29)20(21,22)23)11-30-15-5-6-17-13(8-15)9-24-27(17)14-4-7-18(28)26(3)10-14;7-5-2-1-3-6(8)4-5/h4-10,12,16H,11H2,1-3H3,(H,25,29);1-4H.
What are the key properties of 1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide?
1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide has a molecular weight of 569.41 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichlorobenzene;2,2,2-trifluoro-N-[3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]acetamide is sourced from PubChem (CID 145050358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).