(4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone

C27H26F3N3O2 — CID 42791548

IUPAC(4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone
SMILESCc1cc2c(cc(C(=O)N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C27H26F3N3O2/c1-19-14-23-25(35-19)16-24(33(23)18-21-8-5-9-22(15-21)27(28,29)30)26(34)32-12-10-31(11-13-32)17-20-6-3-2-4-7-20/h2-9,14-16H,10-13,17-18H2,1H3
InChIKeyBPQZBKSEAFEXRZ-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.57
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone

(4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone (PubChem CID 42791548) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone
PubChem CID42791548
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone
SMILESCc1cc2c(cc(C(=O)N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C27H26F3N3O2/c1-19-14-23-25(35-19)16-24(33(23)18-21-8-5-9-22(15-21)27(28,29)30)26(34)32-12-10-31(11-13-32)17-20-6-3-2-4-7-20/h2-9,14-16H,10-13,17-18H2,1H3
InChIKeyBPQZBKSEAFEXRZ-UHFFFAOYSA-N
XLogP5.57
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 42791225
[2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42791440
(4-benzyl-2-methylfuro[3,2-b]pyrrol-5-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 42791174
ethyl 1-(4-benzyl-2-methylfuro[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxylate
CID 3553290
[4-[(2-chlorophenyl)methyl]-2-methylfuro[3,2-b]pyrrol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42791656
(4-benzyl-2-bromofuro[3,2-b]pyrrol-5-yl)-(4-propylpiperazin-1-yl)methanone
CID 91959090
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19478987
[4-[(4-tert-butylphenyl)methyl]-2-methylfuro[3,2-b]pyrrol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42791427
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
[4-[(2-fluorophenyl)methyl]-2-methylfuro[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 42791194
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 78893119
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone (CID 42791548) is (4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone is Cc1cc2c(cc(C(=O)N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone?
The InChIKey is BPQZBKSEAFEXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-19-14-23-25(35-19)16-24(33(23)18-21-8-5-9-22(15-21)27(28,29)30)26(34)32-12-10-31(11-13-32)17-20-6-3-2-4-7-20/h2-9,14-16H,10-13,17-18H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone has a molecular weight of 481.52 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone is sourced from PubChem (CID 42791548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).