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

C26H31F7N2O4S — CID 57387809

IUPAC(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)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/C26H31F7N2O4S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-40(37,38)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)39-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+/m1/s1
InChIKeyXUPJXTGHHHIDNH-WVBUVRCRSA-N
MW600.60 g/mol
LogP4.68
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-tert-butylphenyl)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-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 57387809) has the molecular formula C26H31F7N2O4S and a molecular weight of 600.60 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-tert-butylphenyl)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-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID57387809
Molecular FormulaC26H31F7N2O4S
Molecular Weight600.60 g/mol
Exact Mass600.19
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)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/C26H31F7N2O4S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-40(37,38)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)39-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+/m1/s1
InChIKeyXUPJXTGHHHIDNH-WVBUVRCRSA-N
XLogP4.68
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-tert-butylphenyl)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-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 57387809) is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[(3-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is CC(C)(C)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-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is XUPJXTGHHHIDNH-WVBUVRCRSA-N. The full InChI is InChI=1S/C26H31F7N2O4S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-40(37,38)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)39-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/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-tert-butylphenyl)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-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 600.60 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 57387809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).