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

C20H21F3N2O4S — CID 145129096

IUPAC4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2ccccc2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H21F3N2O4S/c21-12-6-10(7-13(22)16(12)23)14(24)8-25-17-18(27)15(9-26)29-20(19(17)28)30-11-4-2-1-3-5-11/h1-8,15,17-20,25-28H,9,24H2/b14-8-
InChIKeyFEBIBNPTAIKRPH-ZSOIEALJSA-N
MW442.46 g/mol
LogP1.55
Rot. Bonds6

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

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol (PubChem CID 145129096) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
PubChem CID145129096
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2ccccc2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H21F3N2O4S/c21-12-6-10(7-13(22)16(12)23)14(24)8-25-17-18(27)15(9-26)29-20(19(17)28)30-11-4-2-1-3-5-11/h1-8,15,17-20,25-28H,9,24H2/b14-8-
InChIKeyFEBIBNPTAIKRPH-ZSOIEALJSA-N
XLogP1.55
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 51.55
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-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol (CID 145129096) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(Sc2ccccc2)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-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol?
The InChIKey is FEBIBNPTAIKRPH-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c21-12-6-10(7-13(22)16(12)23)14(24)8-25-17-18(27)15(9-26)29-20(19(17)28)30-11-4-2-1-3-5-11/h1-8,15,17-20,25-28H,9,24H2/b14-8-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol has a molecular weight of 442.46 g/mol, XLogP of 1.55, 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-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol is sourced from PubChem (CID 145129096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).