2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C24H26F3N3O3S — CID 45109127

IUPAC2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(N1CCc2ccc(S(=O)(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H26F3N3O3S/c25-24(26,27)23(31)29-12-10-20-8-9-22(17-21(20)18-29)34(32,33)30-15-13-28(14-16-30)11-4-7-19-5-2-1-3-6-19/h1-9,17H,10-16,18H2/b7-4+
InChIKeyOPAQDHKEUGNCLF-QPJJXVBHSA-N
MW493.55 g/mol
LogP3.15
Rot. Bonds5

About 2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 45109127) has the molecular formula C24H26F3N3O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID45109127
Molecular FormulaC24H26F3N3O3S
Molecular Weight493.55 g/mol
Exact Mass493.16
IUPAC Name2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(N1CCc2ccc(S(=O)(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H26F3N3O3S/c25-24(26,27)23(31)29-12-10-20-8-9-22(17-21(20)18-29)34(32,33)30-15-13-28(14-16-30)11-4-7-19-5-2-1-3-6-19/h1-9,17H,10-16,18H2/b7-4+
InChIKeyOPAQDHKEUGNCLF-QPJJXVBHSA-N
XLogP3.15
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 45109127) is 2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(N1CCc2ccc(S(=O)(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is OPAQDHKEUGNCLF-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H26F3N3O3S/c25-24(26,27)23(31)29-12-10-20-8-9-22(17-21(20)18-29)34(32,33)30-15-13-28(14-16-30)11-4-7-19-5-2-1-3-6-19/h1-9,17H,10-16,18H2/b7-4+.
What are the key properties of 2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 493.55 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 45109127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).