[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate

C21H30F3NO3 — CID 11058479

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate (PubChem CID 11058479) has the molecular formula C21H30F3NO3 and a molecular weight of 401.47 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate
• PubChem CID: 11058479
• Molecular Formula: C21H30F3NO3
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.22
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate
• SMILES: COc1ccc(N[C@@H](CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C(F)(F)F)cc1
• InChI: InChI=1S/C21H30F3NO3/c1-13(2)17-10-5-14(3)11-18(17)28-20(26)12-19(21(22,23)24)25-15-6-8-16(27-4)9-7-15/h6-9,13-14,17-19,25H,5,10-12H2,1-4H3/t14-,17+,18-,19+/m1/s1
• InChIKey: FQZSOHNSUJGUCV-FDPIWHGQSA-N
• XLogP: 5.43
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate (CID 11058479) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate is COc1ccc(N[C@@H](CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C(F)(F)F)cc1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate?

The InChIKey is FQZSOHNSUJGUCV-FDPIWHGQSA-N. The full InChI is InChI=1S/C21H30F3NO3/c1-13(2)17-10-5-14(3)11-18(17)28-20(26)12-19(21(22,23)24)25-15-6-8-16(27-4)9-7-15/h6-9,13-14,17-19,25H,5,10-12H2,1-4H3/t14-,17+,18-,19+/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate has a molecular weight of 401.47 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate is sourced from PubChem (CID 11058479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).