ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate

C28H33F3N2O5 — CID 89063836

About ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 89063836) has the molecular formula C28H33F3N2O5 and a molecular weight of 534.58 g/mol. Its IUPAC name is ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
• PubChem CID: 89063836
• Molecular Formula: C28H33F3N2O5
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.23
• IUPAC Name: ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(CC2=Cc3ccc(OCc4ccc(O[C@@H](C)C(F)(F)F)c(N)c4)cc3OC2)CC1
• InChI: InChI=1S/C28H33F3N2O5/c1-3-35-27(34)21-8-10-33(11-9-21)15-20-12-22-5-6-23(14-26(22)37-17-20)36-16-19-4-7-25(24(32)13-19)38-18(2)28(29,30)31/h4-7,12-14,18,21H,3,8-11,15-17,32H2,1-2H3/t18-/m0/s1
• InChIKey: ANUCVSSOVDHXPG-SFHVURJKSA-N
• XLogP: 5.23
• TPSA: 83.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate (CID 89063836) is ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2=Cc3ccc(OCc4ccc(O[C@@H](C)C(F)(F)F)c(N)c4)cc3OC2)CC1.

What is the InChIKey of ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?

The InChIKey is ANUCVSSOVDHXPG-SFHVURJKSA-N. The full InChI is InChI=1S/C28H33F3N2O5/c1-3-35-27(34)21-8-10-33(11-9-21)15-20-12-22-5-6-23(14-26(22)37-17-20)36-16-19-4-7-25(24(32)13-19)38-18(2)28(29,30)31/h4-7,12-14,18,21H,3,8-11,15-17,32H2,1-2H3/t18-/m0/s1.

What are the key properties of ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate?

ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate has a molecular weight of 534.58 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 89063836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).