benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate

C35H33F3N4O3 — CID 143791709

About benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate

benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate (PubChem CID 143791709) has the molecular formula C35H33F3N4O3 and a molecular weight of 614.67 g/mol. Its IUPAC name is benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate.

Molecular Properties

• Compound Name: benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
• PubChem CID: 143791709
• Molecular Formula: C35H33F3N4O3
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.25
• IUPAC Name: benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
• SMILES: Cc1cc(NCC(O)(CN2CCCc3ccccc32)C(F)(F)F)c2cnn(-c3cccc(C(=O)OCc4ccccc4)c3)c2c1
• InChI: InChI=1S/C35H33F3N4O3/c1-24-17-30(39-22-34(44,35(36,37)38)23-41-16-8-13-26-11-5-6-15-31(26)41)29-20-40-42(32(29)18-24)28-14-7-12-27(19-28)33(43)45-21-25-9-3-2-4-10-25/h2-7,9-12,14-15,17-20,39,44H,8,13,16,21-23H2,1H3
• InChIKey: LJGJUVMDEOAUHR-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?

The IUPAC name of benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate (CID 143791709) is benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate.

What is the SMILES notation for benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?

The canonical SMILES for benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate is Cc1cc(NCC(O)(CN2CCCc3ccccc32)C(F)(F)F)c2cnn(-c3cccc(C(=O)OCc4ccccc4)c3)c2c1.

What is the InChIKey of benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?

The InChIKey is LJGJUVMDEOAUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O3/c1-24-17-30(39-22-34(44,35(36,37)38)23-41-16-8-13-26-11-5-6-15-31(26)41)29-20-40-42(32(29)18-24)28-14-7-12-27(19-28)33(43)45-21-25-9-3-2-4-10-25/h2-7,9-12,14-15,17-20,39,44H,8,13,16,21-23H2,1H3.

What are the key properties of benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate?

benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate has a molecular weight of 614.67 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate is sourced from PubChem (CID 143791709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).