[2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate

C22H19Cl2F3N2O5 — CID 87183528

IUPAC[2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC(=O)COCC(=O)OC(=O)C(F)(F)F)C1
InChIInChI=1S/C22H19Cl2F3N2O5/c1-29-8-15(14-6-12(23)7-17(24)16(14)9-29)13-4-2-3-5-18(13)28-19(30)10-33-11-20(31)34-21(32)22(25,26)27/h2-7,15H,8-11H2,1H3,(H,28,30)/t15-/m0/s1
InChIKeyUPHIBCSDBIHNKF-HNNXBMFYSA-N
MW519.30 g/mol
LogP4.16
Rot. Bonds6

About [2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate

[2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87183528) has the molecular formula C22H19Cl2F3N2O5 and a molecular weight of 519.30 g/mol. Its IUPAC name is [2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate
PubChem CID87183528
Molecular FormulaC22H19Cl2F3N2O5
Molecular Weight519.30 g/mol
Exact Mass518.06
IUPAC Name[2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC(=O)COCC(=O)OC(=O)C(F)(F)F)C1
InChIInChI=1S/C22H19Cl2F3N2O5/c1-29-8-15(14-6-12(23)7-17(24)16(14)9-29)13-4-2-3-5-18(13)28-19(30)10-33-11-20(31)34-21(32)22(25,26)27/h2-7,15H,8-11H2,1H3,(H,28,30)/t15-/m0/s1
InChIKeyUPHIBCSDBIHNKF-HNNXBMFYSA-N
XLogP4.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate (CID 87183528) is [2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC(=O)COCC(=O)OC(=O)C(F)(F)F)C1.
What is the InChIKey of [2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is UPHIBCSDBIHNKF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O5/c1-29-8-15(14-6-12(23)7-17(24)16(14)9-29)13-4-2-3-5-18(13)28-19(30)10-33-11-20(31)34-21(32)22(25,26)27/h2-7,15H,8-11H2,1H3,(H,28,30)/t15-/m0/s1.
What are the key properties of [2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate?
[2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 519.30 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87183528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).