(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol

C23H22F10N2O5S — CID 57384272

IUPAC(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol
SMILESNc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H22F10N2O5S/c24-15-6-12(7-17(18(15)34)39-20(21(25,26)27)22(28,29)30)4-13-9-41(37,38)10-16(19(13)36)35-8-11-2-1-3-14(5-11)40-23(31,32)33/h1-3,5-7,13,16,19-20,35-36H,4,8-10,34H2/t13-,16+,19+/m1/s1
InChIKeyOCEZDSXYNMWVGV-AZOIQLNYSA-N
MW628.49 g/mol
LogP4.28
Rot. Bonds8

About (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol

(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol (PubChem CID 57384272) has the molecular formula C23H22F10N2O5S and a molecular weight of 628.49 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]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-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]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol
PubChem CID57384272
Molecular FormulaC23H22F10N2O5S
Molecular Weight628.49 g/mol
Exact Mass628.11
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol
SMILESNc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H22F10N2O5S/c24-15-6-12(7-17(18(15)34)39-20(21(25,26)27)22(28,29)30)4-13-9-41(37,38)10-16(19(13)36)35-8-11-2-1-3-14(5-11)40-23(31,32)33/h1-3,5-7,13,16,19-20,35-36H,4,8-10,34H2/t13-,16+,19+/m1/s1
InChIKeyOCEZDSXYNMWVGV-AZOIQLNYSA-N
XLogP4.28
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.49
LogP ≤ 54.28
H-Bond Donors ≤ 53
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]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-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]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-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]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol (CID 57384272) is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-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]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-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]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol is Nc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc1OC(C(F)(F)F)C(F)(F)F.
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]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol?
The InChIKey is OCEZDSXYNMWVGV-AZOIQLNYSA-N. The full InChI is InChI=1S/C23H22F10N2O5S/c24-15-6-12(7-17(18(15)34)39-20(21(25,26)27)22(28,29)30)4-13-9-41(37,38)10-16(19(13)36)35-8-11-2-1-3-14(5-11)40-23(31,32)33/h1-3,5-7,13,16,19-20,35-36H,4,8-10,34H2/t13-,16+,19+/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]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol?
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol has a molecular weight of 628.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 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]-1,1-dioxo-5-[[3-(trifluoromethoxy)phenyl]methylamino]thian-4-ol is sourced from PubChem (CID 57384272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).