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

C24H31F3N2O4S — CID 57386814

IUPAC(3S,4S,5R)-3-[[4-amino-3-(trifluoromethoxy)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(OC(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C24H31F3N2O4S/c1-23(2,3)18-6-4-5-16(10-18)12-29-20-14-34(31,32)13-17(22(20)30)9-15-7-8-19(28)21(11-15)33-24(25,26)27/h4-8,10-11,17,20,22,29-30H,9,12-14,28H2,1-3H3/t17-,20+,22+/m1/s1
InChIKeyWXCDYKNOGRLTKM-AGHHOFFYSA-N
MW500.58 g/mol
LogP3.57
Rot. Bonds6

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

(3S,4S,5R)-3-[[4-amino-3-(trifluoromethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (PubChem CID 57386814) has the molecular formula C24H31F3N2O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is (3S,4S,5R)-3-[[4-amino-3-(trifluoromethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[[4-amino-3-(trifluoromethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol
PubChem CID57386814
Molecular FormulaC24H31F3N2O4S
Molecular Weight500.58 g/mol
Exact Mass500.20
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-(trifluoromethoxy)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(OC(F)(F)F)c3)[C@@H]2O)c1
InChIInChI=1S/C24H31F3N2O4S/c1-23(2,3)18-6-4-5-16(10-18)12-29-20-14-34(31,32)13-17(22(20)30)9-15-7-8-19(28)21(11-15)33-24(25,26)27/h4-8,10-11,17,20,22,29-30H,9,12-14,28H2,1-3H3/t17-,20+,22+/m1/s1
InChIKeyWXCDYKNOGRLTKM-AGHHOFFYSA-N
XLogP3.57
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.57
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-(trifluoromethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[[4-amino-3-(trifluoromethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol (CID 57386814) is (3S,4S,5R)-3-[[4-amino-3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[[4-amino-3-(trifluoromethoxy)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(OC(F)(F)F)c3)[C@@H]2O)c1.
What is the InChIKey of (3S,4S,5R)-3-[[4-amino-3-(trifluoromethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
The InChIKey is WXCDYKNOGRLTKM-AGHHOFFYSA-N. The full InChI is InChI=1S/C24H31F3N2O4S/c1-23(2,3)18-6-4-5-16(10-18)12-29-20-14-34(31,32)13-17(22(20)30)9-15-7-8-19(28)21(11-15)33-24(25,26)27/h4-8,10-11,17,20,22,29-30H,9,12-14,28H2,1-3H3/t17-,20+,22+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[[4-amino-3-(trifluoromethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[[4-amino-3-(trifluoromethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol has a molecular weight of 500.58 g/mol, XLogP of 3.57, 6 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-(trifluoromethoxy)phenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 57386814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).