[4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone

C23H26F3N3O — CID 42825253

IUPAC[4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)C2CNCC2c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F3N3O/c1-16-5-2-3-8-21(16)28-9-11-29(12-10-28)22(30)20-15-27-14-19(20)17-6-4-7-18(13-17)23(24,25)26/h2-8,13,19-20,27H,9-12,14-15H2,1H3
InChIKeyIMMLNUBRYXRRHK-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.67
Rot. Bonds3

About [4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone

[4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone (PubChem CID 42825253) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is [4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone
PubChem CID42825253
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name[4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)C2CNCC2c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F3N3O/c1-16-5-2-3-8-21(16)28-9-11-29(12-10-28)22(30)20-15-27-14-19(20)17-6-4-7-18(13-17)23(24,25)26/h2-8,13,19-20,27H,9-12,14-15H2,1H3
InChIKeyIMMLNUBRYXRRHK-UHFFFAOYSA-N
XLogP3.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methylphenyl)piperazin-1-yl]-(4-phenylpyrrolidin-3-yl)methanone
CID 42680025
pyrrolidin-1-yl-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone
CID 42680057
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130471079
[4-(2-methylphenyl)piperazin-1-yl]-(4-methylpyrrolidin-3-yl)methanone
CID 63716005
1-[4-(2-methylphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 112766387
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130454988
(4-methylpiperazin-1-yl)-(4-phenylpyrrolidin-3-yl)methanone
CID 42825204
ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 155199270
N-methyl-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825255
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone
CID 68730574
1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine
CID 59666150
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S)-2-(4-sulfanylphenyl)cyclopropyl]methanone
CID 137436729

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone?
The IUPAC name of [4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone (CID 42825253) is [4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone is Cc1ccccc1N1CCN(C(=O)C2CNCC2c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone?
The InChIKey is IMMLNUBRYXRRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-16-5-2-3-8-21(16)28-9-11-29(12-10-28)22(30)20-15-27-14-19(20)17-6-4-7-18(13-17)23(24,25)26/h2-8,13,19-20,27H,9-12,14-15H2,1H3.
What are the key properties of [4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone?
[4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone has a molecular weight of 417.48 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 42825253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).