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

C25H32F4N2O4S — CID 57387807

IUPAC(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(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](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C25H32F4N2O4S/c1-24(2,3)18-6-4-5-15(8-18)11-31-20-13-36(33,34)12-17(23(20)32)7-16-9-19(26)22(30)21(10-16)35-14-25(27,28)29/h4-6,8-10,17,20,23,31-32H,7,11-14,30H2,1-3H3/t17-,20+,23+/m1/s1
InChIKeyYRHFGCZZOFVMRB-MONBJTKQSA-N
MW532.60 g/mol
LogP3.75
Rot. Bonds7

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

(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 57387807) has the molecular formula C25H32F4N2O4S and a molecular weight of 532.60 g/mol. Its IUPAC name is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(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-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID57387807
Molecular FormulaC25H32F4N2O4S
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(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](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C25H32F4N2O4S/c1-24(2,3)18-6-4-5-15(8-18)11-31-20-13-36(33,34)12-17(23(20)32)7-16-9-19(26)22(30)21(10-16)35-14-25(27,28)29/h4-6,8-10,17,20,23,31-32H,7,11-14,30H2,1-3H3/t17-,20+,23+/m1/s1
InChIKeyYRHFGCZZOFVMRB-MONBJTKQSA-N
XLogP3.75
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.75
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-(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-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 57387807) is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(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-fluoro-5-(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-fluoro-5-(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](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1.
What is the InChIKey of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is YRHFGCZZOFVMRB-MONBJTKQSA-N. The full InChI is InChI=1S/C25H32F4N2O4S/c1-24(2,3)18-6-4-5-15(8-18)11-31-20-13-36(33,34)12-17(23(20)32)7-16-9-19(26)22(30)21(10-16)35-14-25(27,28)29/h4-6,8-10,17,20,23,31-32H,7,11-14,30H2,1-3H3/t17-,20+,23+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 532.60 g/mol, XLogP of 3.75, 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-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 57387807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).