6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide

C20H18ClF3N4O5S — CID 171655544

IUPAC6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide
SMILESCn1c(C(=O)NC2(C)CS(=O)(=O)C2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)(F)F)cc21
InChIInChI=1S/C20H18ClF3N4O5S/c1-19(9-34(30,31)10-19)27-17(29)16-26-13-4-3-12(6-14(13)28(16)2)33-18-15(5-11(21)7-25-18)32-8-20(22,23)24/h3-7H,8-10H2,1-2H3,(H,27,29)
InChIKeyIBXBOMPGUYVKJY-UHFFFAOYSA-N
MW518.90 g/mol
LogP3.27
Rot. Bonds6

About 6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide

6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide (PubChem CID 171655544) has the molecular formula C20H18ClF3N4O5S and a molecular weight of 518.90 g/mol. Its IUPAC name is 6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide
PubChem CID171655544
Molecular FormulaC20H18ClF3N4O5S
Molecular Weight518.90 g/mol
Exact Mass518.06
IUPAC Name6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide
SMILESCn1c(C(=O)NC2(C)CS(=O)(=O)C2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)(F)F)cc21
InChIInChI=1S/C20H18ClF3N4O5S/c1-19(9-34(30,31)10-19)27-17(29)16-26-13-4-3-12(6-14(13)28(16)2)33-18-15(5-11(21)7-25-18)32-8-20(22,23)24/h3-7H,8-10H2,1-2H3,(H,27,29)
InChIKeyIBXBOMPGUYVKJY-UHFFFAOYSA-N
XLogP3.27
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.90
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
The IUPAC name of 6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide (CID 171655544) is 6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide.
What is the SMILES notation for 6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
The canonical SMILES for 6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide is Cn1c(C(=O)NC2(C)CS(=O)(=O)C2)nc2ccc(Oc3ncc(Cl)cc3OCC(F)(F)F)cc21.
What is the InChIKey of 6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
The InChIKey is IBXBOMPGUYVKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O5S/c1-19(9-34(30,31)10-19)27-17(29)16-26-13-4-3-12(6-14(13)28(16)2)33-18-15(5-11(21)7-25-18)32-8-20(22,23)24/h3-7H,8-10H2,1-2H3,(H,27,29).
What are the key properties of 6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide?
6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide has a molecular weight of 518.90 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)benzimidazole-2-carboxamide is sourced from PubChem (CID 171655544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).