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

C26H29F7N2O5S — CID 44624240

IUPAC(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)methylamino]-1,1-dioxothian-4-ol
SMILESCC1(C)OCc2ccc(CN[C@H]3CS(=O)(=O)C[C@@H](Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)[C@@H]3O)cc21
InChIInChI=1S/C26H29F7N2O5S/c1-24(2)17-6-13(3-4-15(17)10-39-24)9-35-19-12-41(37,38)11-16(22(19)36)5-14-7-18(27)21(34)20(8-14)40-23(25(28,29)30)26(31,32)33/h3-4,6-8,16,19,22-23,35-36H,5,9-12,34H2,1-2H3/t16-,19+,22+/m1/s1
InChIKeyOZOLBCYZUXLXMZ-WVBUVRCRSA-N
MW614.58 g/mol
LogP4.15
Rot. Bonds7

About (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)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-[(3,3-dimethyl-1H-2-benzofuran-5-yl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 44624240) has the molecular formula C26H29F7N2O5S and a molecular weight of 614.58 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-[(3,3-dimethyl-1H-2-benzofuran-5-yl)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-[(3,3-dimethyl-1H-2-benzofuran-5-yl)methylamino]-1,1-dioxothian-4-ol
PubChem CID44624240
Molecular FormulaC26H29F7N2O5S
Molecular Weight614.58 g/mol
Exact Mass614.17
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)methylamino]-1,1-dioxothian-4-ol
SMILESCC1(C)OCc2ccc(CN[C@H]3CS(=O)(=O)C[C@@H](Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)[C@@H]3O)cc21
InChIInChI=1S/C26H29F7N2O5S/c1-24(2)17-6-13(3-4-15(17)10-39-24)9-35-19-12-41(37,38)11-16(22(19)36)5-14-7-18(27)21(34)20(8-14)40-23(25(28,29)30)26(31,32)33/h3-4,6-8,16,19,22-23,35-36H,5,9-12,34H2,1-2H3/t16-,19+,22+/m1/s1
InChIKeyOZOLBCYZUXLXMZ-WVBUVRCRSA-N
XLogP4.15
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.58
LogP ≤ 54.15
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]-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)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-[(3,3-dimethyl-1H-2-benzofuran-5-yl)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-[(3,3-dimethyl-1H-2-benzofuran-5-yl)methylamino]-1,1-dioxothian-4-ol (CID 44624240) is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)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-[(3,3-dimethyl-1H-2-benzofuran-5-yl)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-[(3,3-dimethyl-1H-2-benzofuran-5-yl)methylamino]-1,1-dioxothian-4-ol is CC1(C)OCc2ccc(CN[C@H]3CS(=O)(=O)C[C@@H](Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)[C@@H]3O)cc21.
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-[(3,3-dimethyl-1H-2-benzofuran-5-yl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is OZOLBCYZUXLXMZ-WVBUVRCRSA-N. The full InChI is InChI=1S/C26H29F7N2O5S/c1-24(2)17-6-13(3-4-15(17)10-39-24)9-35-19-12-41(37,38)11-16(22(19)36)5-14-7-18(27)21(34)20(8-14)40-23(25(28,29)30)26(31,32)33/h3-4,6-8,16,19,22-23,35-36H,5,9-12,34H2,1-2H3/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-[(3,3-dimethyl-1H-2-benzofuran-5-yl)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-[(3,3-dimethyl-1H-2-benzofuran-5-yl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 614.58 g/mol, XLogP of 4.15, 7 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]-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 44624240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).