(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol

C26H31F7N2O5S — CID 57384271

IUPAC(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(CO)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C26H31F7N2O5S/c1-24(2,13-36)17-5-3-4-14(7-17)10-35-19-12-41(38,39)11-16(22(19)37)6-15-8-18(27)21(34)20(9-15)40-23(25(28,29)30)26(31,32)33/h3-5,7-9,16,19,22-23,35-37H,6,10-13,34H2,1-2H3/t16-,19+,22+/m1/s1
InChIKeyRUMOYGYSWPCFLL-WVBUVRCRSA-N
MW616.60 g/mol
LogP3.66
Rot. Bonds9

About (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol (PubChem CID 57384271) has the molecular formula C26H31F7N2O5S and a molecular weight of 616.60 g/mol. Its IUPAC name is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
PubChem CID57384271
Molecular FormulaC26H31F7N2O5S
Molecular Weight616.60 g/mol
Exact Mass616.18
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(CO)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C26H31F7N2O5S/c1-24(2,13-36)17-5-3-4-14(7-17)10-35-19-12-41(38,39)11-16(22(19)37)6-15-8-18(27)21(34)20(9-15)40-23(25(28,29)30)26(31,32)33/h3-5,7-9,16,19,22-23,35-37H,6,10-13,34H2,1-2H3/t16-,19+,22+/m1/s1
InChIKeyRUMOYGYSWPCFLL-WVBUVRCRSA-N
XLogP3.66
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.60
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol (CID 57384271) is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol is CC(C)(CO)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1.
What is the InChIKey of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
The InChIKey is RUMOYGYSWPCFLL-WVBUVRCRSA-N. The full InChI is InChI=1S/C26H31F7N2O5S/c1-24(2,13-36)17-5-3-4-14(7-17)10-35-19-12-41(38,39)11-16(22(19)37)6-15-8-18(27)21(34)20(9-15)40-23(25(28,29)30)26(31,32)33/h3-5,7-9,16,19,22-23,35-37H,6,10-13,34H2,1-2H3/t16-,19+,22+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol has a molecular weight of 616.60 g/mol, XLogP of 3.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 57384271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).