(3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one

C28H34F4N2O5S — CID 68556707

IUPAC(3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one
SMILESCOC(Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)(C)C)c2)cc(F)c1N)C(F)(F)F
InChIInChI=1S/C28H34F4N2O5S/c1-27(2,3)20-7-5-6-16(10-20)13-34-22-15-40(36,37)14-19(25(22)39-26(34)35)9-17-8-18(24(33)21(29)11-17)12-23(38-4)28(30,31)32/h5-8,10-11,19,22-23,25H,9,12-15,33H2,1-4H3/t19-,22+,23?,25+/m1/s1
InChIKeyQNCAOIOAAAKEHB-OMCWDZEUSA-N
MW586.65 g/mol
LogP4.80
Rot. Bonds7

About (3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one

(3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 68556707) has the molecular formula C28H34F4N2O5S and a molecular weight of 586.65 g/mol. Its IUPAC name is (3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one
PubChem CID68556707
Molecular FormulaC28H34F4N2O5S
Molecular Weight586.65 g/mol
Exact Mass586.21
IUPAC Name(3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one
SMILESCOC(Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)(C)C)c2)cc(F)c1N)C(F)(F)F
InChIInChI=1S/C28H34F4N2O5S/c1-27(2,3)20-7-5-6-16(10-20)13-34-22-15-40(36,37)14-19(25(22)39-26(34)35)9-17-8-18(24(33)21(29)11-17)12-23(38-4)28(30,31)32/h5-8,10-11,19,22-23,25H,9,12-15,33H2,1-4H3/t19-,22+,23?,25+/m1/s1
InChIKeyQNCAOIOAAAKEHB-OMCWDZEUSA-N
XLogP4.80
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one (CID 68556707) is (3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one is COC(Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)(C)C)c2)cc(F)c1N)C(F)(F)F.
What is the InChIKey of (3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one?
The InChIKey is QNCAOIOAAAKEHB-OMCWDZEUSA-N. The full InChI is InChI=1S/C28H34F4N2O5S/c1-27(2,3)20-7-5-6-16(10-20)13-34-22-15-40(36,37)14-19(25(22)39-26(34)35)9-17-8-18(24(33)21(29)11-17)12-23(38-4)28(30,31)32/h5-8,10-11,19,22-23,25H,9,12-15,33H2,1-4H3/t19-,22+,23?,25+/m1/s1.
What are the key properties of (3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one?
(3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 586.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-7-[[4-amino-3-fluoro-5-(3,3,3-trifluoro-2-methoxypropyl)phenyl]methyl]-3-[(3-tert-butylphenyl)methyl]-5,5-dioxo-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 68556707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).