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

C25H33F3N2O4S — CID 57387319

IUPAC(3S,4S,5R)-3-[[4-amino-3-(2,2,2-trifluoroethoxy)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](Cc3ccc(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C25H33F3N2O4S/c1-24(2,3)19-6-4-5-17(10-19)12-30-21-14-35(32,33)13-18(23(21)31)9-16-7-8-20(29)22(11-16)34-15-25(26,27)28/h4-8,10-11,18,21,23,30-31H,9,12-15,29H2,1-3H3/t18-,21+,23+/m1/s1
InChIKeyVOALVXSOIZPBFI-JZWVFAODSA-N
MW514.61 g/mol
LogP3.61
Rot. Bonds7

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

(3S,4S,5R)-3-[[4-amino-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 57387319) has the molecular formula C25H33F3N2O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is (3S,4S,5R)-3-[[4-amino-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[[4-amino-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID57387319
Molecular FormulaC25H33F3N2O4S
Molecular Weight514.61 g/mol
Exact Mass514.21
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-(2,2,2-trifluoroethoxy)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](Cc3ccc(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C25H33F3N2O4S/c1-24(2,3)19-6-4-5-17(10-19)12-30-21-14-35(32,33)13-18(23(21)31)9-16-7-8-20(29)22(11-16)34-15-25(26,27)28/h4-8,10-11,18,21,23,30-31H,9,12-15,29H2,1-3H3/t18-,21+,23+/m1/s1
InChIKeyVOALVXSOIZPBFI-JZWVFAODSA-N
XLogP3.61
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.61
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-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[[4-amino-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 57387319) is (3S,4S,5R)-3-[[4-amino-3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[[4-amino-3-(2,2,2-trifluoroethoxy)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](Cc3ccc(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1.
What is the InChIKey of (3S,4S,5R)-3-[[4-amino-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is VOALVXSOIZPBFI-JZWVFAODSA-N. The full InChI is InChI=1S/C25H33F3N2O4S/c1-24(2,3)19-6-4-5-17(10-19)12-30-21-14-35(32,33)13-18(23(21)31)9-16-7-8-20(29)22(11-16)34-15-25(26,27)28/h4-8,10-11,18,21,23,30-31H,9,12-15,29H2,1-3H3/t18-,21+,23+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[[4-amino-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[[4-amino-3-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 514.61 g/mol, XLogP of 3.61, 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-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 57387319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).