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

C21H19ClF6N2O4S — CID 145129018

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

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145129018) has the molecular formula C21H19ClF6N2O4S and a molecular weight of 544.90 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 145129018
• Molecular Formula: C21H19ClF6N2O4S
• Molecular Weight: 544.90 g/mol
• Exact Mass: 544.07
• IUPAC Name: 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: N/C(=C\NC1C(O)C(CO)OC(Sc2ccc(C(F)(F)F)c(Cl)c2)C1O)c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C21H19ClF6N2O4S/c22-11-5-9(1-2-10(11)21(26,27)28)35-20-19(33)17(18(32)15(7-31)34-20)30-6-14(29)8-3-12(23)16(25)13(24)4-8/h1-6,15,17-20,30-33H,7,29H2/b14-6-
• InChIKey: KGUKATWJHYTYTC-NSIKDUERSA-N
• XLogP: 3.22
• TPSA: 107.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.90
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 145129018) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[3-chloro-4-(trifluoromethyl)phenyl]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-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(Sc2ccc(C(F)(F)F)c(Cl)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-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is KGUKATWJHYTYTC-NSIKDUERSA-N. The full InChI is InChI=1S/C21H19ClF6N2O4S/c22-11-5-9(1-2-10(11)21(26,27)28)35-20-19(33)17(18(32)15(7-31)34-20)30-6-14(29)8-3-12(23)16(25)13(24)4-8/h1-6,15,17-20,30-33H,7,29H2/b14-6-.

What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 544.90 g/mol, XLogP of 3.22, 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-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145129018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).