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

C27H26F3N3O2 — CID 42791440

IUPAC[2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1cc2c(cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2Cc2ccccc2C)o1
InChIInChI=1S/C27H26F3N3O2/c1-18-6-3-4-7-20(18)17-33-23-14-19(2)35-25(23)16-24(33)26(34)32-12-10-31(11-13-32)22-9-5-8-21(15-22)27(28,29)30/h3-9,14-16H,10-13,17H2,1-2H3
InChIKeyWBPQAWOOAXTYCS-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.88
Rot. Bonds4

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

[2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 42791440) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is [2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID42791440
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name[2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1cc2c(cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2Cc2ccccc2C)o1
InChIInChI=1S/C27H26F3N3O2/c1-18-6-3-4-7-20(18)17-33-23-14-19(2)35-25(23)16-24(33)26(34)32-12-10-31(11-13-32)22-9-5-8-21(15-22)27(28,29)30/h3-9,14-16H,10-13,17H2,1-2H3
InChIKeyWBPQAWOOAXTYCS-UHFFFAOYSA-N
XLogP5.88
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone
CID 42791548
[4-[(2-fluorophenyl)methyl]-2-methylfuro[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 42791194
[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 42791225
(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42791288
[4-[(2-chlorophenyl)methyl]-2-methylfuro[3,2-b]pyrrol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42791656
ethyl 4-[4-[(2-chlorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carbonyl]piperazine-1-carboxylate
CID 42791658
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 55656252
3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]chromen-2-one
CID 2090673
[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10410315
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297
[2-(5-methylfuran-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222852
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 42791440) is [2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cc1cc2c(cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2Cc2ccccc2C)o1.
What is the InChIKey of [2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is WBPQAWOOAXTYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-18-6-3-4-7-20(18)17-33-23-14-19(2)35-25(23)16-24(33)26(34)32-12-10-31(11-13-32)22-9-5-8-21(15-22)27(28,29)30/h3-9,14-16H,10-13,17H2,1-2H3.
What are the key properties of [2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 481.52 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(2-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42791440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).