(4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

C22H18Cl2F3N3O2 — CID 129158091

IUPAC(4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ncccn3)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17Cl2N3.C2HF3O2/c1-25-11-17(16-9-15(21)10-19(22)18(16)12-25)13-4-2-5-14(8-13)20-23-6-3-7-24-20;3-2(4,5)1(6)7/h2-10,17H,11-12H2,1H3;(H,6,7)/t17-;/m0./s1
InChIKeyOWEMFWFPSXRICP-LMOVPXPDSA-N
MW484.31 g/mol
LogP5.66
Rot. Bonds2

About (4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

(4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 129158091) has the molecular formula C22H18Cl2F3N3O2 and a molecular weight of 484.31 g/mol. Its IUPAC name is (4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
PubChem CID129158091
Molecular FormulaC22H18Cl2F3N3O2
Molecular Weight484.31 g/mol
Exact Mass483.07
IUPAC Name(4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ncccn3)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17Cl2N3.C2HF3O2/c1-25-11-17(16-9-15(21)10-19(22)18(16)12-25)13-4-2-5-14(8-13)20-23-6-3-7-24-20;3-2(4,5)1(6)7/h2-10,17H,11-12H2,1H3;(H,6,7)/t17-;/m0./s1
InChIKeyOWEMFWFPSXRICP-LMOVPXPDSA-N
XLogP5.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (CID 129158091) is (4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ncccn3)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is OWEMFWFPSXRICP-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H17Cl2N3.C2HF3O2/c1-25-11-17(16-9-15(21)10-19(22)18(16)12-25)13-4-2-5-14(8-13)20-23-6-3-7-24-20;3-2(4,5)1(6)7/h2-10,17H,11-12H2,1H3;(H,6,7)/t17-;/m0./s1.
What are the key properties of (4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
(4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 484.31 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,8-dichloro-2-methyl-4-(3-pyrimidin-2-ylphenyl)-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129158091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).