Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid

C₆₂H₆₂F₆N₆O₉ — CID 167654686

About Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid

Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (PubChem CID 167654686) has the molecular formula C₆₂H₆₂F₆N₆O₉ and a molecular weight of 1149.20 g/mol. Its IUPAC name is methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid.

Molecular Properties

• Compound Name: Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
• PubChem CID: 167654686
• Molecular Formula: C₆₂H₆₂F₆N₆O₉
• Molecular Weight: 1149.20 g/mol
• Exact Mass: 1148.45
• IUPAC Name: methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
• SMILES: COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C3CCCCO3)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12
• InChI: InChI=1S/C31H30F3N3O4.C21H19F3N2O3.C10H13NO2/c1-19(21-11-13-22(14-12-21)30(39)40-2)35-29(38)28-27-23(18-20-9-15-24(16-10-20)31(32,33)34)6-5-7-25(27)37(36-28)26-8-3-4-17-41-26;22-21(23,24)15-9-7-13(8-10-15)12-14-4-3-5-16-18(14)19(20(27)28)25-26(16)17-6-1-2-11-29-17;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-7,9-16,19,26H,3-4,8,17-18H2,1-2H3,(H,35,38);3-5,7-10,17H,1-2,6,11-12H2,(H,27,28);3-7H,11H2,1-2H3/t19-,26?;;7-/m0.0/s1
• InChIKey: RBUOKISKIQOSCK-BWHWBBMVSA-N
• XLogP: 13.16
• TPSA: 199.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.20
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?

The IUPAC name of Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid (CID 167654686) is methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid.

What is the SMILES notation for Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?

The canonical SMILES for Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2nn(C3CCCCO3)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1nn(C2CCCCO2)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.

What is the InChIKey of Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?

The InChIKey is RBUOKISKIQOSCK-BWHWBBMVSA-N. The full InChI is InChI=1S/C31H30F3N3O4.C21H19F3N2O3.C10H13NO2/c1-19(21-11-13-22(14-12-21)30(39)40-2)35-29(38)28-27-23(18-20-9-15-24(16-10-20)31(32,33)34)6-5-7-25(27)37(36-28)26-8-3-4-17-41-26;22-21(23,24)15-9-7-13(8-10-15)12-14-4-3-5-16-18(14)19(20(27)28)25-26(16)17-6-1-2-11-29-17;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h5-7,9-16,19,26H,3-4,8,17-18H2,1-2H3,(H,35,38);3-5,7-10,17H,1-2,6,11-12H2,(H,27,28);3-7H,11H2,1-2H3/t19-,26?;;7-/m0.0/s1.

What are the key properties of Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid?

Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid has a molecular weight of 1149.20 g/mol, XLogP of 13.16, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate;1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid is sourced from PubChem (CID 167654686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167654686 — identifiers, structure, computed properties (public domain)

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