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

C27H34F4N2O5S — CID 66649696

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

(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol (PubChem CID 66649696) has the molecular formula C27H34F4N2O5S and a molecular weight of 574.64 g/mol. Its IUPAC name is (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol.

Molecular Properties

• Compound Name: (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol
• PubChem CID: 66649696
• Molecular Formula: C27H34F4N2O5S
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.21
• IUPAC Name: (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol
• SMILES: COC[C@@H](Oc1cc(C[C@@H]2CSC[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C27H34F4N2O5S/c1-26(2,3)19-7-5-6-16(9-19)12-32-21-15-39-14-18(25(21)34)8-17-10-20(28)24(33(35)36)22(11-17)38-23(13-37-4)27(29,30)31/h5-7,9-11,18,21,23,25,32,34H,8,12-15H2,1-4H3/t18-,21+,23-,25+/m1/s1
• InChIKey: PJMWRDWBDWBGRF-YIOTYYGMSA-N
• XLogP: 5.41
• TPSA: 93.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol?

The IUPAC name of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol (CID 66649696) is (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol.

What is the SMILES notation for (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol?

The canonical SMILES for (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol is COC[C@@H](Oc1cc(C[C@@H]2CSC[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1[N+](=O)[O-])C(F)(F)F.

What is the InChIKey of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol?

The InChIKey is PJMWRDWBDWBGRF-YIOTYYGMSA-N. The full InChI is InChI=1S/C27H34F4N2O5S/c1-26(2,3)19-7-5-6-16(9-19)12-32-21-15-39-14-18(25(21)34)8-17-10-20(28)24(33(35)36)22(11-17)38-23(13-37-4)27(29,30)31/h5-7,9-11,18,21,23,25,32,34H,8,12-15H2,1-4H3/t18-,21+,23-,25+/m1/s1.

What are the key properties of (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol?

(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol has a molecular weight of 574.64 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-[[3-fluoro-4-nitro-5-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxyphenyl]methyl]thian-4-ol is sourced from PubChem (CID 66649696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).