N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid

C22H21F3N4O3 — CID 166363322

IUPACN-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(Oc2ccc(CNc3ccc4c(c3)CNCC4)cc2)cn1
InChIInChI=1S/C20H20N4O.C2HF3O2/c1-5-19(25-20-14-22-9-10-23-20)6-2-15(1)12-24-18-4-3-16-7-8-21-13-17(16)11-18;3-2(4,5)1(6)7/h1-6,9-11,14,21,24H,7-8,12-13H2;(H,6,7)
InChIKeyRNMMLKGIJJCFAV-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.16
Rot. Bonds5

About N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid

N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 166363322) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid
PubChem CID166363322
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(Oc2ccc(CNc3ccc4c(c3)CNCC4)cc2)cn1
InChIInChI=1S/C20H20N4O.C2HF3O2/c1-5-19(25-20-14-22-9-10-23-20)6-2-15(1)12-24-18-4-3-16-7-8-21-13-17(16)11-18;3-2(4,5)1(6)7/h1-6,9-11,14,21,24H,7-8,12-13H2;(H,6,7)
InChIKeyRNMMLKGIJJCFAV-UHFFFAOYSA-N
XLogP4.16
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid (CID 166363322) is N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(Oc2ccc(CNc3ccc4c(c3)CNCC4)cc2)cn1.
What is the InChIKey of N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RNMMLKGIJJCFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O.C2HF3O2/c1-5-19(25-20-14-22-9-10-23-20)6-2-15(1)12-24-18-4-3-16-7-8-21-13-17(16)11-18;3-2(4,5)1(6)7/h1-6,9-11,14,21,24H,7-8,12-13H2;(H,6,7).
What are the key properties of N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid?
N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrazin-2-yloxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166363322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).