4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C20H20F4N2O4S — CID 145128922

IUPAC4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2ccc(F)cc2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H20F4N2O4S/c21-10-1-3-11(4-2-10)31-20-19(29)17(18(28)15(8-27)30-20)26-7-14(25)9-5-12(22)16(24)13(23)6-9/h1-7,15,17-20,26-29H,8,25H2/b14-7-
InChIKeyWBTCUHPSUZRQKO-AUWJEWJLSA-N
MW460.45 g/mol
LogP1.69
Rot. Bonds6

About 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145128922) has the molecular formula C20H20F4N2O4S and a molecular weight of 460.45 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID145128922
Molecular FormulaC20H20F4N2O4S
Molecular Weight460.45 g/mol
Exact Mass460.11
IUPAC Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2ccc(F)cc2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H20F4N2O4S/c21-10-1-3-11(4-2-10)31-20-19(29)17(18(28)15(8-27)30-20)26-7-14(25)9-5-12(22)16(24)13(23)6-9/h1-7,15,17-20,26-29H,8,25H2/b14-7-
InChIKeyWBTCUHPSUZRQKO-AUWJEWJLSA-N
XLogP1.69
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 145128922) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(Sc2ccc(F)cc2)C1O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is WBTCUHPSUZRQKO-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H20F4N2O4S/c21-10-1-3-11(4-2-10)31-20-19(29)17(18(28)15(8-27)30-20)26-7-14(25)9-5-12(22)16(24)13(23)6-9/h1-7,15,17-20,26-29H,8,25H2/b14-7-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 460.45 g/mol, XLogP of 1.69, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145128922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).