N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

C22H19ClF3N3O3 — CID 52914034

IUPACN-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cccc2c(=O)n([C@@H](C)C(N)=O)ccc12)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF3N3O3/c1-11(13-6-7-17(23)16(10-13)22(24,25)26)20(31)28-18-5-3-4-15-14(18)8-9-29(21(15)32)12(2)19(27)30/h3-12H,1-2H3,(H2,27,30)(H,28,31)/t11?,12-/m0/s1
InChIKeyALPPOLPIKPZNTK-KIYNQFGBSA-N
MW465.86 g/mol
LogP4.46
Rot. Bonds5

About N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 52914034) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID52914034
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC NameN-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cccc2c(=O)n([C@@H](C)C(N)=O)ccc12)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF3N3O3/c1-11(13-6-7-17(23)16(10-13)22(24,25)26)20(31)28-18-5-3-4-15-14(18)8-9-29(21(15)32)12(2)19(27)30/h3-12H,1-2H3,(H2,27,30)(H,28,31)/t11?,12-/m0/s1
InChIKeyALPPOLPIKPZNTK-KIYNQFGBSA-N
XLogP4.46
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (CID 52914034) is N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1cccc2c(=O)n([C@@H](C)C(N)=O)ccc12)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ALPPOLPIKPZNTK-KIYNQFGBSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c1-11(13-6-7-17(23)16(10-13)22(24,25)26)20(31)28-18-5-3-4-15-14(18)8-9-29(21(15)32)12(2)19(27)30/h3-12H,1-2H3,(H2,27,30)(H,28,31)/t11?,12-/m0/s1.
What are the key properties of N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 465.86 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-amino-1-oxopropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 52914034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).