[4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C27H32FN3O — CID 46134297

IUPAC[4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCCc1c(C)c(C(=O)N2CCN(c3ccccc3F)CC2)n(Cc2cccc(C)c2)c1C
InChIInChI=1S/C27H32FN3O/c1-5-23-20(3)26(31(21(23)4)18-22-10-8-9-19(2)17-22)27(32)30-15-13-29(14-16-30)25-12-7-6-11-24(25)28/h6-12,17H,5,13-16,18H2,1-4H3
InChIKeyKMIDRDUIDYQIOD-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.13
Rot. Bonds5

About [4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 46134297) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is [4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID46134297
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC Name[4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCCc1c(C)c(C(=O)N2CCN(c3ccccc3F)CC2)n(Cc2cccc(C)c2)c1C
InChIInChI=1S/C27H32FN3O/c1-5-23-20(3)26(31(21(23)4)18-22-10-8-9-19(2)17-22)27(32)30-15-13-29(14-16-30)25-12-7-6-11-24(25)28/h6-12,17H,5,13-16,18H2,1-4H3
InChIKeyKMIDRDUIDYQIOD-UHFFFAOYSA-N
XLogP5.13
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-ethyl-1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42669630
[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42789813
(2,4-dimethylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 925290
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
(5-ethylthiophen-3-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217714
[4-(2-fluorophenyl)piperazin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 34229440
ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(3-methylphenyl)acetamide
CID 42224298
2-(2,5-dimethylphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 92681315
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071982
(4-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217763

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 46134297) is [4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is CCc1c(C)c(C(=O)N2CCN(c3ccccc3F)CC2)n(Cc2cccc(C)c2)c1C.
What is the InChIKey of [4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is KMIDRDUIDYQIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O/c1-5-23-20(3)26(31(21(23)4)18-22-10-8-9-19(2)17-22)27(32)30-15-13-29(14-16-30)25-12-7-6-11-24(25)28/h6-12,17H,5,13-16,18H2,1-4H3.
What are the key properties of [4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 433.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46134297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).