(4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

C22H24F5N3O4S — CID 166160813

IUPAC(4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILES[H]N=[S@@](C)(=O)c1cc(NC(=O)C2O[C@@](C)(C(F)(F)F)[C@@H](C)C2c2ccc(F)c(F)c2OCC)ccn1
InChIInChI=1S/C22H24F5N3O4S/c1-5-33-18-13(6-7-14(23)17(18)24)16-11(2)21(3,22(25,26)27)34-19(16)20(31)30-12-8-9-29-15(10-12)35(4,28)32/h6-11,16,19,28H,5H2,1-4H3,(H,29,30,31)/t11-,16?,19?,21+,35-/m0/s1
InChIKeyAOXKZDXIKHPHCU-ZJZSLEMDSA-N
MW521.51 g/mol
LogP4.87
Rot. Bonds6

About (4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

(4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160813) has the molecular formula C22H24F5N3O4S and a molecular weight of 521.51 g/mol. Its IUPAC name is (4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160813
Molecular FormulaC22H24F5N3O4S
Molecular Weight521.51 g/mol
Exact Mass521.14
IUPAC Name(4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILES[H]N=[S@@](C)(=O)c1cc(NC(=O)C2O[C@@](C)(C(F)(F)F)[C@@H](C)C2c2ccc(F)c(F)c2OCC)ccn1
InChIInChI=1S/C22H24F5N3O4S/c1-5-33-18-13(6-7-14(23)17(18)24)16-11(2)21(3,22(25,26)27)34-19(16)20(31)30-12-8-9-29-15(10-12)35(4,28)32/h6-11,16,19,28H,5H2,1-4H3,(H,29,30,31)/t11-,16?,19?,21+,35-/m0/s1
InChIKeyAOXKZDXIKHPHCU-ZJZSLEMDSA-N
XLogP4.87
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160813) is (4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is [H]N=[S@@](C)(=O)c1cc(NC(=O)C2O[C@@](C)(C(F)(F)F)[C@@H](C)C2c2ccc(F)c(F)c2OCC)ccn1.
What is the InChIKey of (4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is AOXKZDXIKHPHCU-ZJZSLEMDSA-N. The full InChI is InChI=1S/C22H24F5N3O4S/c1-5-33-18-13(6-7-14(23)17(18)24)16-11(2)21(3,22(25,26)27)34-19(16)20(31)30-12-8-9-29-15(10-12)35(4,28)32/h6-11,16,19,28H,5H2,1-4H3,(H,29,30,31)/t11-,16?,19?,21+,35-/m0/s1.
What are the key properties of (4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
(4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 521.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).