3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile

C26H34ClF3N2O2Sn — CID 134958541

IUPAC3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
SMILESCCCC[Sn](CCCC)(CCCC)Cn1ccc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O
InChIInChI=1S/C14H7ClF3N2O2.3C4H9.Sn/c1-20-3-2-11(14(16,17)18)12(13(20)21)22-10-5-8(7-19)4-9(15)6-10;3*1-3-4-2;/h2-6H,1H2;3*1,3-4H2,2H3;
InChIKeyZGZBIJMRSUWPMF-UHFFFAOYSA-N
MW617.73 g/mol
LogP8.57
Rot. Bonds13

About 3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile

3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (PubChem CID 134958541) has the molecular formula C26H34ClF3N2O2Sn and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
PubChem CID134958541
Molecular FormulaC26H34ClF3N2O2Sn
Molecular Weight617.73 g/mol
Exact Mass618.13
IUPAC Name3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
SMILESCCCC[Sn](CCCC)(CCCC)Cn1ccc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O
InChIInChI=1S/C14H7ClF3N2O2.3C4H9.Sn/c1-20-3-2-11(14(16,17)18)12(13(20)21)22-10-5-8(7-19)4-9(15)6-10;3*1-3-4-2;/h2-6H,1H2;3*1,3-4H2,2H3;
InChIKeyZGZBIJMRSUWPMF-UHFFFAOYSA-N
XLogP8.57
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-N-pyridin-4-ylacetamide
CID 146000080
methyl 3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carboxylate
CID 53482586
3-chloro-5-[[1-[[1-(2,2-dimethylpropanoyl)pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 121286661
3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
CID 58460048
3-chloro-5-[[1-[[6-(difluoromethyl)-3-methoxypyridazin-4-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile;3-chloro-5-[[1-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 160896989
[1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate
CID 87404956
N-(2-aminoethyl)-3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide;methanesulfonic acid
CID 53482647
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493
2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethylazanium;4-methylbenzenesulfonate
CID 89405141
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121125

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (CID 134958541) is 3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is CCCC[Sn](CCCC)(CCCC)Cn1ccc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O.
What is the InChIKey of 3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The InChIKey is ZGZBIJMRSUWPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N2O2.3C4H9.Sn/c1-20-3-2-11(14(16,17)18)12(13(20)21)22-10-5-8(7-19)4-9(15)6-10;3*1-3-4-2;/h2-6H,1H2;3*1,3-4H2,2H3;.
What are the key properties of 3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile has a molecular weight of 617.73 g/mol, XLogP of 8.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-oxo-1-(tributylstannylmethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 134958541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).