Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate

C₁₂₆H₁₁₆F₁₆N₈O₂₄ — CID 158854364

About Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate

Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate (PubChem CID 158854364) has the molecular formula C₁₂₆H₁₁₆F₁₆N₈O₂₄ and a molecular weight of 2430.31 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate
• PubChem CID: 158854364
• Molecular Formula: C₁₂₆H₁₁₆F₁₆N₈O₂₄
• Molecular Weight: 2430.31 g/mol
• Exact Mass: 2428.78
• IUPAC Name: methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate
• SMILES: CCOCc1cc(OC)c(-c2c(F)cc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cccnc23)c(OC)c1.CCOCc1cc(OC)c(-c2cc(F)c(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cccnc23)c(OC)c1.CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cc(C(F)(F)F)cnc23)c(OC)c1.CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3ccc(C(F)(F)F)nc23)c(OC)c1
• InChI: InChI=1S/2C32H29F5N2O6.2C31H29F3N2O6/c1-5-45-16-17-11-25(42-2)27(26(12-17)43-3)20-10-9-18(21-14-19(32(35,36)37)15-38-29(20)21)13-24(31(41)44-4)39-30(40)28-22(33)7-6-8-23(28)34;1-5-45-16-17-13-24(42-2)27(25(14-17)43-3)20-10-9-18(19-11-12-26(32(35,36)37)39-29(19)20)15-23(31(41)44-4)38-30(40)28-21(33)7-6-8-22(28)34;1-5-42-16-17-12-24(39-2)28(25(13-17)40-3)27-22(34)14-18(19-8-7-11-35-29(19)27)15-23(31(38)41-4)36-30(37)26-20(32)9-6-10-21(26)33;1-5-42-16-17-12-25(39-2)27(26(13-17)40-3)20-14-23(34)19(18-8-7-11-35-29(18)20)15-24(31(38)41-4)36-30(37)28-21(32)9-6-10-22(28)33/h6-12,14-15,24H,5,13,16H2,1-4H3,(H,39,40);6-14,23H,5,15-16H2,1-4H3,(H,38,40);6-14,23H,5,15-16H2,1-4H3,(H,36,37);6-14,24H,5,15-16H2,1-4H3,(H,36,37)/t24-;2*23-;24-/m0000/s1
• InChIKey: IZVVDVSLFFLOFV-SILOLWPHSA-N
• XLogP: 23.31
• TPSA: 383.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 44
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2430.31
LogP ≤ 5	23.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate?

The IUPAC name of Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate (CID 158854364) is methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate.

What is the SMILES notation for Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate?

The canonical SMILES for Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate is CCOCc1cc(OC)c(-c2c(F)cc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cccnc23)c(OC)c1.CCOCc1cc(OC)c(-c2cc(F)c(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cccnc23)c(OC)c1.CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3cc(C(F)(F)F)cnc23)c(OC)c1.CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)OC)c3ccc(C(F)(F)F)nc23)c(OC)c1.

What is the InChIKey of Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate?

The InChIKey is IZVVDVSLFFLOFV-SILOLWPHSA-N. The full InChI is InChI=1S/2C32H29F5N2O6.2C31H29F3N2O6/c1-5-45-16-17-11-25(42-2)27(26(12-17)43-3)20-10-9-18(21-14-19(32(35,36)37)15-38-29(20)21)13-24(31(41)44-4)39-30(40)28-22(33)7-6-8-23(28)34;1-5-45-16-17-13-24(42-2)27(25(14-17)43-3)20-10-9-18(19-11-12-26(32(35,36)37)39-29(19)20)15-23(31(41)44-4)38-30(40)28-21(33)7-6-8-22(28)34;1-5-42-16-17-12-24(39-2)28(25(13-17)40-3)27-22(34)14-18(19-8-7-11-35-29(19)27)15-23(31(38)41-4)36-30(37)26-20(32)9-6-10-21(26)33;1-5-42-16-17-12-25(39-2)27(26(13-17)40-3)20-14-23(34)19(18-8-7-11-35-29(18)20)15-24(31(38)41-4)36-30(37)28-21(32)9-6-10-22(28)33/h6-12,14-15,24H,5,13,16H2,1-4H3,(H,39,40);6-14,23H,5,15-16H2,1-4H3,(H,38,40);6-14,23H,5,15-16H2,1-4H3,(H,36,37);6-14,24H,5,15-16H2,1-4H3,(H,36,37)/t24-;2*23-;24-/m0000/s1.

What are the key properties of Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate?

Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate has a molecular weight of 2430.31 g/mol, XLogP of 23.31, 44 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-7-fluoroquinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-(trifluoromethyl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoate is sourced from PubChem (CID 158854364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158854364 — identifiers, structure, computed properties (public domain)

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