2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone

C18H22F3N3O3 — CID 110343907

IUPAC2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCCN3C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H22F3N3O3/c1-27-14-6-4-13(5-7-14)22-9-11-23(12-10-22)16(25)15-3-2-8-24(15)17(26)18(19,20)21/h4-7,15H,2-3,8-12H2,1H3
InChIKeyONUGWYGSSBOQRC-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.90
Rot. Bonds3

About 2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 110343907) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID110343907
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCCN3C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H22F3N3O3/c1-27-14-6-4-13(5-7-14)22-9-11-23(12-10-22)16(25)15-3-2-8-24(15)17(26)18(19,20)21/h4-7,15H,2-3,8-12H2,1H3
InChIKeyONUGWYGSSBOQRC-UHFFFAOYSA-N
XLogP1.90
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 94670838
(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxamide
CID 74233374
[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 30128051
2,2,2-trifluoro-1-[2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110398752
1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 110869148
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 110343894
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
[4-(4-methoxyphenyl)piperazin-1-yl]-(oxan-3-yl)methanone
CID 110856431
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128027
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110405201
(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98368835
cyclopropyl-[2-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 55630204

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 110343907) is 2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)C3CCCN3C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is ONUGWYGSSBOQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-27-14-6-4-13(5-7-14)22-9-11-23(12-10-22)16(25)15-3-2-8-24(15)17(26)18(19,20)21/h4-7,15H,2-3,8-12H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 385.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110343907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).