2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid

C27H22ClFN2O3 — CID 56592397

IUPAC2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2F)c2ccccc12
InChIInChI=1S/C27H22ClFN2O3/c28-21-9-5-17(6-10-21)11-12-30-27(34)19-8-7-18(24(29)13-19)14-25-23-4-2-1-3-22(23)20(16-31-25)15-26(32)33/h1-10,13,16H,11-12,14-15H2,(H,30,34)(H,32,33)
InChIKeyIEAYTPLZKPBXAC-UHFFFAOYSA-N
MW476.94 g/mol
LogP5.22
Rot. Bonds8

About 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid

2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid (PubChem CID 56592397) has the molecular formula C27H22ClFN2O3 and a molecular weight of 476.94 g/mol. Its IUPAC name is 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid
PubChem CID56592397
Molecular FormulaC27H22ClFN2O3
Molecular Weight476.94 g/mol
Exact Mass476.13
IUPAC Name2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2F)c2ccccc12
InChIInChI=1S/C27H22ClFN2O3/c28-21-9-5-17(6-10-21)11-12-30-27(34)19-8-7-18(24(29)13-19)14-25-23-4-2-1-3-22(23)20(16-31-25)15-26(32)33/h1-10,13,16H,11-12,14-15H2,(H,30,34)(H,32,33)
InChIKeyIEAYTPLZKPBXAC-UHFFFAOYSA-N
XLogP5.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid (CID 56592397) is 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2F)c2ccccc12.
What is the InChIKey of 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid?
The InChIKey is IEAYTPLZKPBXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN2O3/c28-21-9-5-17(6-10-21)11-12-30-27(34)19-8-7-18(24(29)13-19)14-25-23-4-2-1-3-22(23)20(16-31-25)15-26(32)33/h1-10,13,16H,11-12,14-15H2,(H,30,34)(H,32,33).
What are the key properties of 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid?
2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid has a molecular weight of 476.94 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-fluorophenyl]methyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 56592397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).