[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate

C27H34F3NO3 — CID 11005301

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate (PubChem CID 11005301) has the molecular formula C27H34F3NO3 and a molecular weight of 477.57 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate
• PubChem CID: 11005301
• Molecular Formula: C27H34F3NO3
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.25
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (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)c2ccccc2)C(F)(F)F)cc1
• InChI: InChI=1S/C27H34F3NO3/c1-18-10-15-22(26(2,3)19-8-6-5-7-9-19)23(16-18)34-25(32)17-24(27(28,29)30)31-20-11-13-21(33-4)14-12-20/h5-9,11-14,18,22-24,31H,10,15-17H2,1-4H3/t18-,22-,23-,24+/m1/s1
• InChIKey: IAQRJOADGAXOPB-WJXFIBLPSA-N
• XLogP: 6.75
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	6.75
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-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate (CID 11005301) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate.

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

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (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)c2ccccc2)C(F)(F)F)cc1.

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

The InChIKey is IAQRJOADGAXOPB-WJXFIBLPSA-N. The full InChI is InChI=1S/C27H34F3NO3/c1-18-10-15-22(26(2,3)19-8-6-5-7-9-19)23(16-18)34-25(32)17-24(27(28,29)30)31-20-11-13-21(33-4)14-12-20/h5-9,11-14,18,22-24,31H,10,15-17H2,1-4H3/t18-,22-,23-,24+/m1/s1.

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate has a molecular weight of 477.57 g/mol, XLogP of 6.75, 8 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-(2-phenylpropan-2-yl)cyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate is sourced from PubChem (CID 11005301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).