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

C21H18ClF3N2O3 — CID 45270539

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C21H18ClF3N2O3/c1-12(11-28)27-8-7-14-15(20(27)30)3-2-4-18(14)26-19(29)10-13-5-6-17(22)16(9-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29)/t12-/m1/s1
InChIKeyXHTRUFHCZQQMOM-GFCCVEGCSA-N
MW438.83 g/mol
LogP4.41
Rot. Bonds5

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 45270539) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
PubChem CID45270539
Molecular FormulaC21H18ClF3N2O3
Molecular Weight438.83 g/mol
Exact Mass438.10
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C21H18ClF3N2O3/c1-12(11-28)27-8-7-14-15(20(27)30)3-2-4-18(14)26-19(29)10-13-5-6-17(22)16(9-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29)/t12-/m1/s1
InChIKeyXHTRUFHCZQQMOM-GFCCVEGCSA-N
XLogP4.41
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide (CID 45270539) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide is C[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is XHTRUFHCZQQMOM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c1-12(11-28)27-8-7-14-15(20(27)30)3-2-4-18(14)26-19(29)10-13-5-6-17(22)16(9-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29)/t12-/m1/s1.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 438.83 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 45270539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).