2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid

C27H21ClF2N2O3 — CID 56592314

IUPAC2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(F)(F)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C27H21ClF2N2O3/c28-21-11-5-17(6-12-21)13-14-31-26(35)18-7-9-20(10-8-18)27(29,30)25-23-4-2-1-3-22(23)19(16-32-25)15-24(33)34/h1-12,16H,13-15H2,(H,31,35)(H,33,34)
InChIKeyUUDWGALCROAXDW-UHFFFAOYSA-N
MW494.93 g/mol
LogP5.63
Rot. Bonds8

About 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid

2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid (PubChem CID 56592314) has the molecular formula C27H21ClF2N2O3 and a molecular weight of 494.93 g/mol. Its IUPAC name is 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid
PubChem CID56592314
Molecular FormulaC27H21ClF2N2O3
Molecular Weight494.93 g/mol
Exact Mass494.12
IUPAC Name2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(F)(F)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C27H21ClF2N2O3/c28-21-11-5-17(6-12-21)13-14-31-26(35)18-7-9-20(10-8-18)27(29,30)25-23-4-2-1-3-22(23)19(16-32-25)15-24(33)34/h1-12,16H,13-15H2,(H,31,35)(H,33,34)
InChIKeyUUDWGALCROAXDW-UHFFFAOYSA-N
XLogP5.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 46701878
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CID 56653431
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CID 56653781
CID 56653781
CID 67008500
CID 67008500
CID 70681414
CID 70681414
CID 70681415
CID 70681415
CID 70683533
CID 70683533
CID 70683534
CID 70683534
CID 70685629
CID 70685629
CID 70687781
CID 70687781
CID 70691974
CID 70691974
CID 72737020
CID 72737020

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid (CID 56592314) is 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(F)(F)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid?
The InChIKey is UUDWGALCROAXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N2O3/c28-21-11-5-17(6-12-21)13-14-31-26(35)18-7-9-20(10-8-18)27(29,30)25-23-4-2-1-3-22(23)19(16-32-25)15-24(33)34/h1-12,16H,13-15H2,(H,31,35)(H,33,34).
What are the key properties of 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid?
2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid has a molecular weight of 494.93 g/mol, XLogP of 5.63, 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]phenyl]-difluoromethyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 56592314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).