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

C28H38F4N2O4S — CID 66649674

About (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-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-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-1-oxothian-4-ol (PubChem CID 66649674) has the molecular formula C28H38F4N2O4S and a molecular weight of 574.68 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-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-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-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-1-oxothian-4-ol
• PubChem CID: 66649674
• Molecular Formula: C28H38F4N2O4S
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.25
• IUPAC Name: (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-1-oxothian-4-ol
• SMILES: COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](N[C@H](C)c3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
• InChI: InChI=1S/C28H38F4N2O4S/c1-16(18-7-6-8-20(12-18)27(2,3)4)34-22-15-39(36)14-19(26(22)35)9-17-10-21(29)25(33)23(11-17)38-24(13-37-5)28(30,31)32/h6-8,10-12,16,19,22,24,26,34-35H,9,13-15,33H2,1-5H3/t16-,19-,22+,24-,26+,39-/m1/s1
• InChIKey: JZTFFTMPOGLVCG-CBZQJITBSA-N
• XLogP: 4.66
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-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-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-1-oxothian-4-ol (CID 66649674) is (1R,3S,4S,5R)-3-[[4-amino-3-fluoro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]-5-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-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-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-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-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-1-oxothian-4-ol is COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](N[C@H](C)c3cccc(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-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-1-oxothian-4-ol?

The InChIKey is JZTFFTMPOGLVCG-CBZQJITBSA-N. The full InChI is InChI=1S/C28H38F4N2O4S/c1-16(18-7-6-8-20(12-18)27(2,3)4)34-22-15-39(36)14-19(26(22)35)9-17-10-21(29)25(33)23(11-17)38-24(13-37-5)28(30,31)32/h6-8,10-12,16,19,22,24,26,34-35H,9,13-15,33H2,1-5H3/t16-,19-,22+,24-,26+,39-/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-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-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-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-1-oxothian-4-ol has a molecular weight of 574.68 g/mol, XLogP of 4.66, 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-[[(1R)-1-(3-tert-butylphenyl)ethyl]amino]-1-oxothian-4-ol is sourced from PubChem (CID 66649674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).