N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

C21H18ClF3N2O3 — CID 25012144

About N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 25012144) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 25012144
• Molecular Formula: C21H18ClF3N2O3
• Molecular Weight: 438.83 g/mol
• Exact Mass: 438.10
• IUPAC Name: N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: C[C@H](CO)n1ccc2c(NC(=O)Cc3cccc(C(F)(F)F)c3)c(Cl)ccc2c1=O
• InChI: InChI=1S/C21H18ClF3N2O3/c1-12(11-28)27-8-7-15-16(20(27)30)5-6-17(22)19(15)26-18(29)10-13-3-2-4-14(9-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29)/t12-/m1/s1
• InChIKey: ITLBYFHASKQNFP-GFCCVEGCSA-N
• XLogP: 4.41
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.83
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 25012144) is N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is C[C@H](CO)n1ccc2c(NC(=O)Cc3cccc(C(F)(F)F)c3)c(Cl)ccc2c1=O.

What is the InChIKey of N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is ITLBYFHASKQNFP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c1-12(11-28)27-8-7-15-16(20(27)30)5-6-17(22)19(15)26-18(29)10-13-3-2-4-14(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 N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?

N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]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 N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25012144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).