[4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone

C23H28FN3O — CID 141265309

IUPAC[4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3ccc(C4CCNC4)cc3F)CC2)c(C)c1
InChIInChI=1S/C23H28FN3O/c1-16-3-6-22(17(2)13-16)26-9-11-27(12-10-26)23(28)20-5-4-18(14-21(20)24)19-7-8-25-15-19/h3-6,13-14,19,25H,7-12,15H2,1-2H3
InChIKeyTZZJEALMFDXZJL-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.48
Rot. Bonds3

About [4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone

[4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone (PubChem CID 141265309) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone
PubChem CID141265309
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name[4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3ccc(C4CCNC4)cc3F)CC2)c(C)c1
InChIInChI=1S/C23H28FN3O/c1-16-3-6-22(17(2)13-16)26-9-11-27(12-10-26)23(28)20-5-4-18(14-21(20)24)19-7-8-25-15-19/h3-6,13-14,19,25H,7-12,15H2,1-2H3
InChIKeyTZZJEALMFDXZJL-UHFFFAOYSA-N
XLogP3.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone?
The IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone (CID 141265309) is [4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone.
What is the SMILES notation for [4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone?
The canonical SMILES for [4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone is Cc1ccc(N2CCN(C(=O)c3ccc(C4CCNC4)cc3F)CC2)c(C)c1.
What is the InChIKey of [4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone?
The InChIKey is TZZJEALMFDXZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-16-3-6-22(17(2)13-16)26-9-11-27(12-10-26)23(28)20-5-4-18(14-21(20)24)19-7-8-25-15-19/h3-6,13-14,19,25H,7-12,15H2,1-2H3.
What are the key properties of [4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone?
[4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone has a molecular weight of 381.50 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)piperazin-1-yl]-(2-fluoro-4-pyrrolidin-3-ylphenyl)methanone is sourced from PubChem (CID 141265309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).