2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide

C21H17ClF3N3O3 — CID 67202881

IUPAC2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide
SMILESCC(C(N)=O)n1ccc2c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C21H17ClF3N3O3/c1-11(18(26)29)28-8-7-13-14(3-2-4-15(13)20(28)31)19(30)27-10-12-5-6-17(22)16(9-12)21(23,24)25/h2-9,11H,10H2,1H3,(H2,26,29)(H,27,30)
InChIKeyVYSRETLYRWMNOB-UHFFFAOYSA-N
MW451.83 g/mol
LogP3.65
Rot. Bonds5

About 2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide

2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide (PubChem CID 67202881) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide
PubChem CID67202881
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide
SMILESCC(C(N)=O)n1ccc2c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C21H17ClF3N3O3/c1-11(18(26)29)28-8-7-13-14(3-2-4-15(13)20(28)31)19(30)27-10-12-5-6-17(22)16(9-12)21(23,24)25/h2-9,11H,10H2,1H3,(H2,26,29)(H,27,30)
InChIKeyVYSRETLYRWMNOB-UHFFFAOYSA-N
XLogP3.65
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.83
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of 2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide (CID 67202881) is 2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for 2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for 2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide is CC(C(N)=O)n1ccc2c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.
What is the InChIKey of 2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide?
The InChIKey is VYSRETLYRWMNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-11(18(26)29)28-8-7-13-14(3-2-4-15(13)20(28)31)19(30)27-10-12-5-6-17(22)16(9-12)21(23,24)25/h2-9,11H,10H2,1H3,(H2,26,29)(H,27,30).
What are the key properties of 2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide?
2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide has a molecular weight of 451.83 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 67202881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).