1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid

C19H21F3N2O5S — CID 170770389

IUPAC1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid
SMILES[H]N=S(=O)(CCC1(C(=O)O)CC1)CCC(O)(c1ccc(-c2ccco2)cn1)C(F)(F)F
InChIInChI=1S/C19H21F3N2O5S/c20-19(21,22)18(27,15-4-3-13(12-24-15)14-2-1-9-29-14)8-11-30(23,28)10-7-17(5-6-17)16(25)26/h1-4,9,12,23,27H,5-8,10-11H2,(H,25,26)
InChIKeyZVRCYJVYBHQQHK-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.78
Rot. Bonds9

About 1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid

1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 170770389) has the molecular formula C19H21F3N2O5S and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid
PubChem CID170770389
Molecular FormulaC19H21F3N2O5S
Molecular Weight446.45 g/mol
Exact Mass446.11
IUPAC Name1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid
SMILES[H]N=S(=O)(CCC1(C(=O)O)CC1)CCC(O)(c1ccc(-c2ccco2)cn1)C(F)(F)F
InChIInChI=1S/C19H21F3N2O5S/c20-19(21,22)18(27,15-4-3-13(12-24-15)14-2-1-9-29-14)8-11-30(23,28)10-7-17(5-6-17)16(25)26/h1-4,9,12,23,27H,5-8,10-11H2,(H,25,26)
InChIKeyZVRCYJVYBHQQHK-UHFFFAOYSA-N
XLogP3.78
TPSA124.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid (CID 170770389) is 1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid is [H]N=S(=O)(CCC1(C(=O)O)CC1)CCC(O)(c1ccc(-c2ccco2)cn1)C(F)(F)F.
What is the InChIKey of 1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZVRCYJVYBHQQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O5S/c20-19(21,22)18(27,15-4-3-13(12-24-15)14-2-1-9-29-14)8-11-30(23,28)10-7-17(5-6-17)16(25)26/h1-4,9,12,23,27H,5-8,10-11H2,(H,25,26).
What are the key properties of 1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid?
1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 446.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170770389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).