(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid

C23H25F3N2O4 — CID 154885137

IUPAC(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1COc2ccccc2C1)N1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O2.C2HF3O2/c24-21(19-14-18-8-4-5-9-20(18)25-16-19)23-12-10-22(11-13-23)15-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-9,19H,10-16H2;(H,6,7)
InChIKeyIUZIYIUEPGTPCE-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.22
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid

(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154885137) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154885137
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1COc2ccccc2C1)N1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O2.C2HF3O2/c24-21(19-14-18-8-4-5-9-20(18)25-16-19)23-12-10-22(11-13-23)15-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-9,19H,10-16H2;(H,6,7)
InChIKeyIUZIYIUEPGTPCE-UHFFFAOYSA-N
XLogP3.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 21472250
(4-benzoylpiperazin-1-yl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methanone
CID 51925423
(4-benzylpiperazin-1-yl)-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9071498
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 97138813
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
[(3S)-3,4-dihydro-2H-chromen-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 129367014
(4-benzylpiperazin-1-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanone;hydrochloride
CID 10316388
3,4-dihydro-2H-chromen-3-yl(piperazin-1-yl)methanone
CID 63565455
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55483122
3,4-dihydro-2H-chromen-3-yl-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 134022339
3,4-dihydro-2H-chromen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22578090
(3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951813

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 154885137) is (4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1COc2ccccc2C1)N1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IUZIYIUEPGTPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.C2HF3O2/c24-21(19-14-18-8-4-5-9-20(18)25-16-19)23-12-10-22(11-13-23)15-17-6-2-1-3-7-17;3-2(4,5)1(6)7/h1-9,19H,10-16H2;(H,6,7).
What are the key properties of (4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid?
(4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(3,4-dihydro-2H-chromen-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).