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

C21H17ClF3N3O3 — CID 59515761

IUPAC(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3C(F)(F)F)cccc2c1=O
InChIInChI=1S/C21H17ClF3N3O3/c1-11(19(26)30)28-8-7-14-15(20(28)31)3-2-4-17(14)27-18(29)9-12-5-6-13(22)10-16(12)21(23,24)25/h2-8,10-11H,9H2,1H3,(H2,26,30)(H,27,29)/t11-/m0/s1
InChIKeyCBGCEKRQNLRNGE-NSHDSACASA-N
MW451.83 g/mol
LogP3.90
Rot. Bonds5

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

(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 59515761) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is (2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID59515761
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3C(F)(F)F)cccc2c1=O
InChIInChI=1S/C21H17ClF3N3O3/c1-11(19(26)30)28-8-7-14-15(20(28)31)3-2-4-17(14)27-18(29)9-12-5-6-13(22)10-16(12)21(23,24)25/h2-8,10-11H,9H2,1H3,(H2,26,30)(H,27,29)/t11-/m0/s1
InChIKeyCBGCEKRQNLRNGE-NSHDSACASA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of (2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (CID 59515761) is (2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is C[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3C(F)(F)F)cccc2c1=O.
What is the InChIKey of (2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is CBGCEKRQNLRNGE-NSHDSACASA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-11(19(26)30)28-8-7-14-15(20(28)31)3-2-4-17(14)27-18(29)9-12-5-6-13(22)10-16(12)21(23,24)25/h2-8,10-11H,9H2,1H3,(H2,26,30)(H,27,29)/t11-/m0/s1.
What are the key properties of (2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide has a molecular weight of 451.83 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 59515761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).