(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol

C24H30F7N3O5S — CID 57384274

IUPAC(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)Cc1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)no1
InChIInChI=1S/C24H30F7N3O5S/c1-22(2,3)8-15-7-14(34-39-15)9-33-17-11-40(36,37)10-13(20(17)35)4-12-5-16(25)19(32)18(6-12)38-21(23(26,27)28)24(29,30)31/h5-7,13,17,20-21,33,35H,4,8-11,32H2,1-3H3/t13-,17+,20+/m1/s1
InChIKeyJMAIWRCWOGUIRQ-VOWSPCBNSA-N
MW605.57 g/mol
LogP3.96
Rot. Bonds8

About (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol

(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol (PubChem CID 57384274) has the molecular formula C24H30F7N3O5S and a molecular weight of 605.57 g/mol. Its IUPAC name is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol
PubChem CID57384274
Molecular FormulaC24H30F7N3O5S
Molecular Weight605.57 g/mol
Exact Mass605.18
IUPAC Name(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol
SMILESCC(C)(C)Cc1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)no1
InChIInChI=1S/C24H30F7N3O5S/c1-22(2,3)8-15-7-14(34-39-15)9-33-17-11-40(36,37)10-13(20(17)35)4-12-5-16(25)19(32)18(6-12)38-21(23(26,27)28)24(29,30)31/h5-7,13,17,20-21,33,35H,4,8-11,32H2,1-3H3/t13-,17+,20+/m1/s1
InChIKeyJMAIWRCWOGUIRQ-VOWSPCBNSA-N
XLogP3.96
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.57
LogP ≤ 53.96
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol (CID 57384274) is (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol is CC(C)(C)Cc1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)no1.
What is the InChIKey of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol?
The InChIKey is JMAIWRCWOGUIRQ-VOWSPCBNSA-N. The full InChI is InChI=1S/C24H30F7N3O5S/c1-22(2,3)8-15-7-14(34-39-15)9-33-17-11-40(36,37)10-13(20(17)35)4-12-5-16(25)19(32)18(6-12)38-21(23(26,27)28)24(29,30)31/h5-7,13,17,20-21,33,35H,4,8-11,32H2,1-3H3/t13-,17+,20+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol?
(3S,4S,5R)-3-[[4-amino-3-fluoro-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol has a molecular weight of 605.57 g/mol, XLogP of 3.96, 8 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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]methyl]-5-[[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]methylamino]-1,1-dioxothian-4-ol is sourced from PubChem (CID 57384274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).