(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride

C25H37Cl2F4N3O5S — CID 86639546

IUPAC(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride
SMILESCOC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F.Cl.Cl
InChIInChI=1S/C25H35F4N3O5S.2ClH/c1-24(2,3)9-17-8-16(32-37-17)10-31-19-13-38(34)12-15(23(19)33)5-14-6-18(26)22(30)20(7-14)36-21(11-35-4)25(27,28)29;;/h6-8,15,19,21,23,31,33H,5,9-13,30H2,1-4H3;2*1H/t15-,19+,21-,23+,38-;;/m1../s1
InChIKeyJDEHUWCMBSGTLZ-YIJIYCQLSA-N
MW638.55 g/mol
LogP4.22
Rot. Bonds10

About (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride

(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride (PubChem CID 86639546) has the molecular formula C25H37Cl2F4N3O5S and a molecular weight of 638.55 g/mol. Its IUPAC name is (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride.

Molecular Properties

Compound Name(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride
PubChem CID86639546
Molecular FormulaC25H37Cl2F4N3O5S
Molecular Weight638.55 g/mol
Exact Mass637.18
IUPAC Name(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride
SMILESCOC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F.Cl.Cl
InChIInChI=1S/C25H35F4N3O5S.2ClH/c1-24(2,3)9-17-8-16(32-37-17)10-31-19-13-38(34)12-15(23(19)33)5-14-6-18(26)22(30)20(7-14)36-21(11-35-4)25(27,28)29;;/h6-8,15,19,21,23,31,33H,5,9-13,30H2,1-4H3;2*1H/t15-,19+,21-,23+,38-;;/m1../s1
InChIKeyJDEHUWCMBSGTLZ-YIJIYCQLSA-N
XLogP4.22
TPSA119.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.55
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride?
The IUPAC name of (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride (CID 86639546) is (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride.
What is the SMILES notation for (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride?
The canonical SMILES for (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride is COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F.Cl.Cl.
What is the InChIKey of (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride?
The InChIKey is JDEHUWCMBSGTLZ-YIJIYCQLSA-N. The full InChI is InChI=1S/C25H35F4N3O5S.2ClH/c1-24(2,3)9-17-8-16(32-37-17)10-31-19-13-38(34)12-15(23(19)33)5-14-6-18(26)22(30)20(7-14)36-21(11-35-4)25(27,28)29;;/h6-8,15,19,21,23,31,33H,5,9-13,30H2,1-4H3;2*1H/t15-,19+,21-,23+,38-;;/m1../s1.
What are the key properties of (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride?
(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride has a molecular weight of 638.55 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1-oxothian-4-ol;dihydrochloride is sourced from PubChem (CID 86639546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).