(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol

C27H36F4N2O4S — CID 51003469

IUPAC(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
SMILESCOC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIInChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1
InChIKeyFIUDDEQHPBHZBI-XPLIUGCLSA-N
MW560.65 g/mol
LogP4.10
Rot. Bonds9

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

(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol (PubChem CID 51003469) has the molecular formula C27H36F4N2O4S and a molecular weight of 560.65 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-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol.

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-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
PubChem CID51003469
Molecular FormulaC27H36F4N2O4S
Molecular Weight560.65 g/mol
Exact Mass560.23
IUPAC Name(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
SMILESCOC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIInChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,38-/m1/s1
InChIKeyFIUDDEQHPBHZBI-XPLIUGCLSA-N
XLogP4.10
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol 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-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
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-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol (CID 51003469) is (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol.
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-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
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-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol is COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F.
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-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
The InChIKey is FIUDDEQHPBHZBI-XPLIUGCLSA-N. The full InChI is InChI=1S/C27H36F4N2O4S/c1-26(2,3)19-7-5-6-16(9-19)12-33-21-15-38(35)14-18(25(21)34)8-17-10-20(28)24(32)22(11-17)37-23(13-36-4)27(29,30)31/h5-7,9-11,18,21,23,25,33-34H,8,12-15,32H2,1-4H3/t18-,21+,23-,25+,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-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
(1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol has a molecular weight of 560.65 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol is sourced from PubChem (CID 51003469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).