Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate

C₂₉H₂₅BrF₃NO₂ — CID 67310961

About Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate

Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate (PubChem CID 67310961) has the molecular formula C₂₉H₂₅BrF₃NO₂ and a molecular weight of 556.42 g/mol. Its IUPAC name is methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate.

Molecular Properties

• Compound Name: Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate
• PubChem CID: 67310961
• Molecular Formula: C₂₉H₂₅BrF₃NO₂
• Molecular Weight: 556.42 g/mol
• Exact Mass: 555.10
• IUPAC Name: methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate
• SMILES: CCC[C@H](c1ccc(C(=O)OC)cc1)C(c1ccc(Br)cc1)c1cnc2cc(C(F)(F)F)ccc2c1
• InChI: InChI=1S/C29H25BrF3NO2/c1-3-4-25(18-5-7-20(8-6-18)28(35)36-2)27(19-10-13-24(30)14-11-19)22-15-21-9-12-23(29(31,32)33)16-26(21)34-17-22/h5-17,25,27H,3-4H2,1-2H3/t25-,27?/m1/s1
• InChIKey: DOQKCZNCJFGRBV-CSMDKSQMSA-N
• XLogP: 8.52
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate?

The IUPAC name of Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate (CID 67310961) is methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate.

What is the SMILES notation for Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate?

The canonical SMILES for Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate is CCC[C@H](c1ccc(C(=O)OC)cc1)C(c1ccc(Br)cc1)c1cnc2cc(C(F)(F)F)ccc2c1.

What is the InChIKey of Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate?

The InChIKey is DOQKCZNCJFGRBV-CSMDKSQMSA-N. The full InChI is InChI=1S/C29H25BrF3NO2/c1-3-4-25(18-5-7-20(8-6-18)28(35)36-2)27(19-10-13-24(30)14-11-19)22-15-21-9-12-23(29(31,32)33)16-26(21)34-17-22/h5-17,25,27H,3-4H2,1-2H3/t25-,27?/m1/s1.

What are the key properties of Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate?

Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate has a molecular weight of 556.42 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate is sourced from PubChem (CID 67310961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67310961 — identifiers, structure, computed properties (public domain)

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