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

C17H23F3N2O4S — CID 145128852

IUPAC4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol
SMILESCCCSC1OC(CO)C(O)C(N/C=C(\N)c2cc(F)c(F)c(F)c2)C1O
InChIInChI=1S/C17H23F3N2O4S/c1-2-3-27-17-16(25)14(15(24)12(7-23)26-17)22-6-11(21)8-4-9(18)13(20)10(19)5-8/h4-6,12,14-17,22-25H,2-3,7,21H2,1H3/b11-6-
InChIKeyVSYNBDLRYHBEBC-WDZFZDKYSA-N
MW408.44 g/mol
LogP0.90
Rot. Bonds7

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

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol (PubChem CID 145128852) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol
PubChem CID145128852
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol
SMILESCCCSC1OC(CO)C(O)C(N/C=C(\N)c2cc(F)c(F)c(F)c2)C1O
InChIInChI=1S/C17H23F3N2O4S/c1-2-3-27-17-16(25)14(15(24)12(7-23)26-17)22-6-11(21)8-4-9(18)13(20)10(19)5-8/h4-6,12,14-17,22-25H,2-3,7,21H2,1H3/b11-6-
InChIKeyVSYNBDLRYHBEBC-WDZFZDKYSA-N
XLogP0.90
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 50.90
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-propylsulfanyloxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol (CID 145128852) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol is CCCSC1OC(CO)C(O)C(N/C=C(\N)c2cc(F)c(F)c(F)c2)C1O.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol?
The InChIKey is VSYNBDLRYHBEBC-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H23F3N2O4S/c1-2-3-27-17-16(25)14(15(24)12(7-23)26-17)22-6-11(21)8-4-9(18)13(20)10(19)5-8/h4-6,12,14-17,22-25H,2-3,7,21H2,1H3/b11-6-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-propylsulfanyloxane-3,5-diol has a molecular weight of 408.44 g/mol, XLogP of 0.90, 7 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-propylsulfanyloxane-3,5-diol is sourced from PubChem (CID 145128852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).