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

C21H20F6N2O4S — CID 145128997

IUPAC4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2cccc(C(F)(F)F)c2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H20F6N2O4S/c22-12-4-9(5-13(23)16(12)24)14(28)7-29-17-18(31)15(8-30)33-20(19(17)32)34-11-3-1-2-10(6-11)21(25,26)27/h1-7,15,17-20,29-32H,8,28H2/b14-7-
InChIKeyDEPRVLMPNRJFCY-AUWJEWJLSA-N
MW510.46 g/mol
LogP2.57
Rot. Bonds6

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

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol (PubChem CID 145128997) has the molecular formula C21H20F6N2O4S and a molecular weight of 510.46 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol
PubChem CID145128997
Molecular FormulaC21H20F6N2O4S
Molecular Weight510.46 g/mol
Exact Mass510.10
IUPAC Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2cccc(C(F)(F)F)c2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H20F6N2O4S/c22-12-4-9(5-13(23)16(12)24)14(28)7-29-17-18(31)15(8-30)33-20(19(17)32)34-11-3-1-2-10(6-11)21(25,26)27/h1-7,15,17-20,29-32H,8,28H2/b14-7-
InChIKeyDEPRVLMPNRJFCY-AUWJEWJLSA-N
XLogP2.57
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 52.57
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-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol (CID 145128997) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(Sc2cccc(C(F)(F)F)c2)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-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol?
The InChIKey is DEPRVLMPNRJFCY-AUWJEWJLSA-N. The full InChI is InChI=1S/C21H20F6N2O4S/c22-12-4-9(5-13(23)16(12)24)14(28)7-29-17-18(31)15(8-30)33-20(19(17)32)34-11-3-1-2-10(6-11)21(25,26)27/h1-7,15,17-20,29-32H,8,28H2/b14-7-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol has a molecular weight of 510.46 g/mol, XLogP of 2.57, 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-[3-(trifluoromethyl)phenyl]sulfanyloxane-3,5-diol is sourced from PubChem (CID 145128997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).