trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate

C26H28F3NO8 — CID 101069641

About trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate

trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate (PubChem CID 101069641) has the molecular formula C26H28F3NO8 and a molecular weight of 539.50 g/mol. Its IUPAC name is trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate
• PubChem CID: 101069641
• Molecular Formula: C26H28F3NO8
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.18
• IUPAC Name: trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate
• SMILES: C=C(C[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C26H28F3NO8/c1-15(21(31)36-3)13-25(35,24(34)38-5)14-20(22(32)37-4)30(23(33)26(27,28)29)16(2)18-12-8-10-17-9-6-7-11-19(17)18/h6-12,16,20,35H,1,13-14H2,2-5H3/t16-,20+,25+/m1/s1
• InChIKey: HUNVTIHRLBMUKG-BXEPQMNJSA-N
• XLogP: 3.25
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate?

The IUPAC name of trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate (CID 101069641) is trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate.

What is the SMILES notation for trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate?

The canonical SMILES for trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate is C=C(C[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC)C(=O)OC.

What is the InChIKey of trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate?

The InChIKey is HUNVTIHRLBMUKG-BXEPQMNJSA-N. The full InChI is InChI=1S/C26H28F3NO8/c1-15(21(31)36-3)13-25(35,24(34)38-5)14-20(22(32)37-4)30(23(33)26(27,28)29)16(2)18-12-8-10-17-9-6-7-11-19(17)18/h6-12,16,20,35H,1,13-14H2,2-5H3/t16-,20+,25+/m1/s1.

What are the key properties of trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate?

trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate has a molecular weight of 539.50 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate is sourced from PubChem (CID 101069641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).