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

C27H21F3N2O3 — CID 138503542

IUPAC2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(CNC(=O)Cc2ccc(C(F)(F)F)cc2)c2cnccc12
InChIInChI=1S/C27H21F3N2O3/c1-16-20(3-2-4-21(16)26(34)35)22-10-7-18(24-15-31-12-11-23(22)24)14-32-25(33)13-17-5-8-19(9-6-17)27(28,29)30/h2-12,15H,13-14H2,1H3,(H,32,33)(H,34,35)
InChIKeyHLUXGPDGRKCRBQ-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.79
Rot. Bonds6

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

2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid (PubChem CID 138503542) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid
PubChem CID138503542
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Name2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(CNC(=O)Cc2ccc(C(F)(F)F)cc2)c2cnccc12
InChIInChI=1S/C27H21F3N2O3/c1-16-20(3-2-4-21(16)26(34)35)22-10-7-18(24-15-31-12-11-23(22)24)14-32-25(33)13-17-5-8-19(9-6-17)27(28,29)30/h2-12,15H,13-14H2,1H3,(H,32,33)(H,34,35)
InChIKeyHLUXGPDGRKCRBQ-UHFFFAOYSA-N
XLogP5.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
The IUPAC name of 2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid (CID 138503542) is 2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
The canonical SMILES for 2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(CNC(=O)Cc2ccc(C(F)(F)F)cc2)c2cnccc12.
What is the InChIKey of 2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
The InChIKey is HLUXGPDGRKCRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c1-16-20(3-2-4-21(16)26(34)35)22-10-7-18(24-15-31-12-11-23(22)24)14-32-25(33)13-17-5-8-19(9-6-17)27(28,29)30/h2-12,15H,13-14H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid?
2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid has a molecular weight of 478.47 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[8-[[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 138503542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).