ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate

C29H37F3N2O4 — CID 138726801

About ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate

ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate (PubChem CID 138726801) has the molecular formula C29H37F3N2O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate
• PubChem CID: 138726801
• Molecular Formula: C29H37F3N2O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate
• SMILES: CCOC(=O)COCCCOc1cc(F)c([C@@H]2C=C(c3ccccc3N)C[C@@H](C)N2CC(C)(C)F)c(F)c1
• InChI: InChI=1S/C29H37F3N2O4/c1-5-37-27(35)17-36-11-8-12-38-21-15-23(30)28(24(31)16-21)26-14-20(22-9-6-7-10-25(22)33)13-19(2)34(26)18-29(3,4)32/h6-7,9-10,14-16,19,26H,5,8,11-13,17-18,33H2,1-4H3/t19-,26+/m1/s1
• InChIKey: FRFSNNLJGVDRCT-BCHFMIIMSA-N
• XLogP: 5.86
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate?

The IUPAC name of ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate (CID 138726801) is ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate.

What is the SMILES notation for ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate?

The canonical SMILES for ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate is CCOC(=O)COCCCOc1cc(F)c([C@@H]2C=C(c3ccccc3N)C[C@@H](C)N2CC(C)(C)F)c(F)c1.

What is the InChIKey of ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate?

The InChIKey is FRFSNNLJGVDRCT-BCHFMIIMSA-N. The full InChI is InChI=1S/C29H37F3N2O4/c1-5-37-27(35)17-36-11-8-12-38-21-15-23(30)28(24(31)16-21)26-14-20(22-9-6-7-10-25(22)33)13-19(2)34(26)18-29(3,4)32/h6-7,9-10,14-16,19,26H,5,8,11-13,17-18,33H2,1-4H3/t19-,26+/m1/s1.

What are the key properties of ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate?

ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate has a molecular weight of 534.62 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[4-[(2R,6S)-4-(2-aminophenyl)-1-(2-fluoro-2-methylpropyl)-2-methyl-3,6-dihydro-2H-pyridin-6-yl]-3,5-difluorophenoxy]propoxy]acetate is sourced from PubChem (CID 138726801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).