2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid

C22H21Cl2F3N2O6 — CID 66865118

IUPAC2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC(=O)COCC(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20Cl2N2O4.C2HF3O2/c1-24-8-15(14-6-12(21)7-17(22)16(14)9-24)13-4-2-3-5-18(13)23-19(25)10-28-11-20(26)27;3-2(4,5)1(6)7/h2-7,15H,8-11H2,1H3,(H,23,25)(H,26,27);(H,6,7)/t15-;/m0./s1
InChIKeyAFVUVGJFVWGCAY-RSAXXLAASA-N
MW537.32 g/mol
LogP4.24
Rot. Bonds6

About 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid

2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 66865118) has the molecular formula C22H21Cl2F3N2O6 and a molecular weight of 537.32 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]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID66865118
Molecular FormulaC22H21Cl2F3N2O6
Molecular Weight537.32 g/mol
Exact Mass536.07
IUPAC Name2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC(=O)COCC(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20Cl2N2O4.C2HF3O2/c1-24-8-15(14-6-12(21)7-17(22)16(14)9-24)13-4-2-3-5-18(13)23-19(25)10-28-11-20(26)27;3-2(4,5)1(6)7/h2-7,15H,8-11H2,1H3,(H,23,25)(H,26,27);(H,6,7)/t15-;/m0./s1
InChIKeyAFVUVGJFVWGCAY-RSAXXLAASA-N
XLogP4.24
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.32
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 66865118) is 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid.
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]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC(=O)COCC(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AFVUVGJFVWGCAY-RSAXXLAASA-N. The full InChI is InChI=1S/C20H20Cl2N2O4.C2HF3O2/c1-24-8-15(14-6-12(21)7-17(22)16(14)9-24)13-4-2-3-5-18(13)23-19(25)10-28-11-20(26)27;3-2(4,5)1(6)7/h2-7,15H,8-11H2,1H3,(H,23,25)(H,26,27);(H,6,7)/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]acetic acid;2,2,2-trifluoroacetic acid?
2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 537.32 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66865118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).