2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide

C22H19ClF3N3O3 — CID 16742585

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CNCC3O)ccc12
InChIInChI=1S/C22H19ClF3N3O3/c23-16-5-4-12(8-15(16)22(24,25)26)9-20(31)28-17-3-1-2-14-13(17)6-7-29(21(14)32)18-10-27-11-19(18)30/h1-8,18-19,27,30H,9-11H2,(H,28,31)
InChIKeyGHGHYRAPLHZMQW-UHFFFAOYSA-N
MW465.86 g/mol
LogP3.36
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 16742585) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID16742585
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CNCC3O)ccc12
InChIInChI=1S/C22H19ClF3N3O3/c23-16-5-4-12(8-15(16)22(24,25)26)9-20(31)28-17-3-1-2-14-13(17)6-7-29(21(14)32)18-10-27-11-19(18)30/h1-8,18-19,27,30H,9-11H2,(H,28,31)
InChIKeyGHGHYRAPLHZMQW-UHFFFAOYSA-N
XLogP3.36
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide (CID 16742585) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide is O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CNCC3O)ccc12.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is GHGHYRAPLHZMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c23-16-5-4-12(8-15(16)22(24,25)26)9-20(31)28-17-3-1-2-14-13(17)6-7-29(21(14)32)18-10-27-11-19(18)30/h1-8,18-19,27,30H,9-11H2,(H,28,31).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 465.86 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 16742585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).