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

C20H25F5N2O4S — CID 145128889

IUPAC4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(SC2CCCC(F)(F)C2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H25F5N2O4S/c21-11-4-9(5-12(22)15(11)23)13(26)7-27-16-17(29)14(8-28)31-19(18(16)30)32-10-2-1-3-20(24,25)6-10/h4-5,7,10,14,16-19,27-30H,1-3,6,8,26H2/b13-7-
InChIKeyXIILWDNIWOZRRR-QPEQYQDCSA-N
MW484.49 g/mol
LogP2.07
Rot. Bonds6

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

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145128889) has the molecular formula C20H25F5N2O4S and a molecular weight of 484.49 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID145128889
Molecular FormulaC20H25F5N2O4S
Molecular Weight484.49 g/mol
Exact Mass484.15
IUPAC Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(SC2CCCC(F)(F)C2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H25F5N2O4S/c21-11-4-9(5-12(22)15(11)23)13(26)7-27-16-17(29)14(8-28)31-19(18(16)30)32-10-2-1-3-20(24,25)6-10/h4-5,7,10,14,16-19,27-30H,1-3,6,8,26H2/b13-7-
InChIKeyXIILWDNIWOZRRR-QPEQYQDCSA-N
XLogP2.07
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.07
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-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 145128889) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,3-difluorocyclohexyl)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-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(SC2CCCC(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-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is XIILWDNIWOZRRR-QPEQYQDCSA-N. The full InChI is InChI=1S/C20H25F5N2O4S/c21-11-4-9(5-12(22)15(11)23)13(26)7-27-16-17(29)14(8-28)31-19(18(16)30)32-10-2-1-3-20(24,25)6-10/h4-5,7,10,14,16-19,27-30H,1-3,6,8,26H2/b13-7-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 484.49 g/mol, XLogP of 2.07, 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-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145128889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).