(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

C25H35F4N3O5S — CID 44625020

IUPAC(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
SMILESCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIInChI=1S/C25H35F4N3O5S/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/t15-,19+,21-,23+,38?/m1/s1
InChIKeyBNFJJDOJXXRZDV-QSFUUVQPSA-N
MW565.63 g/mol
LogP3.38
Rot. Bonds10

About (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

(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 (PubChem CID 44625020) has the molecular formula C25H35F4N3O5S and a molecular weight of 565.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44625020
Molecular FormulaC25H35F4N3O5S
Molecular Weight565.63 g/mol
Exact Mass565.22
IUPAC Name(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
SMILESCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIInChI=1S/C25H35F4N3O5S/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/t15-,19+,21-,23+,38?/m1/s1
InChIKeyBNFJJDOJXXRZDV-QSFUUVQPSA-N
XLogP3.38
TPSA119.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 44625020) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@@H](Oc1cc(C[C@@H]2CS(=O)C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is BNFJJDOJXXRZDV-QSFUUVQPSA-N. The full InChI is InChI=1S/C25H35F4N3O5S/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/t15-,19+,21-,23+,38?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 565.63 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44625020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).