(2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

C21H17ClF3N3O3 — CID 59515771

IUPAC(2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C21H17ClF3N3O3/c1-11(19(26)30)28-8-7-13-14(20(28)31)3-2-4-17(13)27-18(29)10-12-5-6-16(22)15(9-12)21(23,24)25/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29)/t11-/m1/s1
InChIKeyDZXYCRGGHHJZIN-LLVKDONJSA-N
MW451.83 g/mol
LogP3.90
Rot. Bonds5

About (2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

(2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 59515771) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is (2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID59515771
Molecular FormulaC21H17ClF3N3O3
Molecular Weight451.83 g/mol
Exact Mass451.09
IUPAC Name(2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
SMILESC[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C21H17ClF3N3O3/c1-11(19(26)30)28-8-7-13-14(20(28)31)3-2-4-17(13)27-18(29)10-12-5-6-16(22)15(9-12)21(23,24)25/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29)/t11-/m1/s1
InChIKeyDZXYCRGGHHJZIN-LLVKDONJSA-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 (2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of (2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide (CID 59515771) is (2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for (2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is C[C@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.
What is the InChIKey of (2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is DZXYCRGGHHJZIN-LLVKDONJSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-11(19(26)30)28-8-7-13-14(20(28)31)3-2-4-17(13)27-18(29)10-12-5-6-16(22)15(9-12)21(23,24)25/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29)/t11-/m1/s1.
What are the key properties of (2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide?
(2R)-2-[5-[[2-[4-chloro-3-(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 (2R)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 59515771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).