methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate

C27H21F3N2O3 — CID 118928821

IUPACmethyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)Cc3ccc(C(F)(F)F)cc3)c3cnccc23)c1
InChIInChI=1S/C27H21F3N2O3/c1-35-26(34)19-4-2-3-18(14-19)22-10-7-20(24-16-31-12-11-23(22)24)15-32-25(33)13-17-5-8-21(9-6-17)27(28,29)30/h2-12,14,16H,13,15H2,1H3,(H,32,33)
InChIKeyXBXHAYOZSBUAQW-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.57
Rot. Bonds6

About methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate

methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate (PubChem CID 118928821) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate
PubChem CID118928821
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Namemethyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)Cc3ccc(C(F)(F)F)cc3)c3cnccc23)c1
InChIInChI=1S/C27H21F3N2O3/c1-35-26(34)19-4-2-3-18(14-19)22-10-7-20(24-16-31-12-11-23(22)24)15-32-25(33)13-17-5-8-21(9-6-17)27(28,29)30/h2-12,14,16H,13,15H2,1H3,(H,32,33)
InChIKeyXBXHAYOZSBUAQW-UHFFFAOYSA-N
XLogP5.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate (CID 118928821) is methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)Cc3ccc(C(F)(F)F)cc3)c3cnccc23)c1.
What is the InChIKey of methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate?
The InChIKey is XBXHAYOZSBUAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c1-35-26(34)19-4-2-3-18(14-19)22-10-7-20(24-16-31-12-11-23(22)24)15-32-25(33)13-17-5-8-21(9-6-17)27(28,29)30/h2-12,14,16H,13,15H2,1H3,(H,32,33).
What are the key properties of methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate?
methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate has a molecular weight of 478.47 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoate is sourced from PubChem (CID 118928821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).