5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide

C18H13F6N3O7S2 — CID 142396865

IUPAC5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(C(=O)NOCC(F)(F)F)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C18H13F6N3O7S2/c1-2-35(29,30)13-5-9(15(28)27-33-8-17(19,20)21)7-25-14(13)16-26-11-6-10(3-4-12(11)34-16)36(31,32)18(22,23)24/h3-7H,2,8H2,1H3,(H,27,28)
InChIKeyJTOLVFHIJLXZPO-UHFFFAOYSA-N
MW561.44 g/mol
LogP3.20
Rot. Bonds7

About 5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide

5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide (PubChem CID 142396865) has the molecular formula C18H13F6N3O7S2 and a molecular weight of 561.44 g/mol. Its IUPAC name is 5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
PubChem CID142396865
Molecular FormulaC18H13F6N3O7S2
Molecular Weight561.44 g/mol
Exact Mass561.01
IUPAC Name5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(C(=O)NOCC(F)(F)F)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C18H13F6N3O7S2/c1-2-35(29,30)13-5-9(15(28)27-33-8-17(19,20)21)7-25-14(13)16-26-11-6-10(3-4-12(11)34-16)36(31,32)18(22,23)24/h3-7H,2,8H2,1H3,(H,27,28)
InChIKeyJTOLVFHIJLXZPO-UHFFFAOYSA-N
XLogP3.20
TPSA145.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 168854035
ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate
CID 142370713
methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate
CID 146536052
2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157397
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,3]oxazolo[5,4-b]pyridine
CID 90268447
[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038811
ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038781
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane
CID 178166371
2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one
CID 156895325
N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 138723094
2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157387

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide (CID 142396865) is 5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1cc(C(=O)NOCC(F)(F)F)cnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide?
The InChIKey is JTOLVFHIJLXZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O7S2/c1-2-35(29,30)13-5-9(15(28)27-33-8-17(19,20)21)7-25-14(13)16-26-11-6-10(3-4-12(11)34-16)36(31,32)18(22,23)24/h3-7H,2,8H2,1H3,(H,27,28).
What are the key properties of 5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide?
5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide has a molecular weight of 561.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142396865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).