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

C29H25BrF3NO2 — CID 67310961

IUPACmethyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate
SMILESCCC[C@H](c1ccc(C(=O)OC)cc1)C(c1ccc(Br)cc1)c1cnc2cc(C(F)(F)F)ccc2c1
InChIInChI=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
InChIKeyDOQKCZNCJFGRBV-CSMDKSQMSA-N
MW556.42 g/mol
LogP8.52
Rot. Bonds7

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 Namemethyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate
PubChem CID67310961
Molecular FormulaC29H25BrF3NO2
Molecular Weight556.42 g/mol
Exact Mass555.10
IUPAC Namemethyl 4-[(2S)-1-(4-bromophenyl)-1-[7-(trifluoromethyl)quinolin-3-yl]pentan-2-yl]benzoate
SMILESCCC[C@H](c1ccc(C(=O)OC)cc1)C(c1ccc(Br)cc1)c1cnc2cc(C(F)(F)F)ccc2c1
InChIInChI=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
InChIKeyDOQKCZNCJFGRBV-CSMDKSQMSA-N
XLogP8.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).