[4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid

C21H24F3N3O3 — CID 154891501

IUPAC[4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1nccc2ccccc12)N1CCN(CC2CCC2)CC1
InChIInChI=1S/C19H23N3O.C2HF3O2/c23-19(18-17-7-2-1-6-16(17)8-9-20-18)22-12-10-21(11-13-22)14-15-4-3-5-15;3-2(4,5)1(6)7/h1-2,6-9,15H,3-5,10-14H2;(H,6,7)
InChIKeyJLUWPJZSBLYVJY-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.43
Rot. Bonds3

About [4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid

[4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 154891501) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is [4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID154891501
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name[4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1nccc2ccccc12)N1CCN(CC2CCC2)CC1
InChIInChI=1S/C19H23N3O.C2HF3O2/c23-19(18-17-7-2-1-6-16(17)8-9-20-18)22-12-10-21(11-13-22)14-15-4-3-5-15;3-2(4,5)1(6)7/h1-2,6-9,15H,3-5,10-14H2;(H,6,7)
InChIKeyJLUWPJZSBLYVJY-UHFFFAOYSA-N
XLogP3.43
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 154891501) is [4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1nccc2ccccc12)N1CCN(CC2CCC2)CC1.
What is the InChIKey of [4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JLUWPJZSBLYVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.C2HF3O2/c23-19(18-17-7-2-1-6-16(17)8-9-20-18)22-12-10-21(11-13-22)14-15-4-3-5-15;3-2(4,5)1(6)7/h1-2,6-9,15H,3-5,10-14H2;(H,6,7).
What are the key properties of [4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 423.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).