3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one

C17H17F4N3O3 — CID 110657056

IUPAC3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)C2CCCN2C(=O)C(F)(F)F)C1c1ccccc1F
InChIInChI=1S/C17H17F4N3O3/c18-11-5-2-1-4-10(11)13-14(25)22-7-9-24(13)15(26)12-6-3-8-23(12)16(27)17(19,20)21/h1-2,4-5,12-13H,3,6-9H2,(H,22,25)
InChIKeyQPUPEOMMNXTKKE-UHFFFAOYSA-N
MW387.33 g/mol
LogP1.38
Rot. Bonds2

About 3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one

3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one (PubChem CID 110657056) has the molecular formula C17H17F4N3O3 and a molecular weight of 387.33 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one
PubChem CID110657056
Molecular FormulaC17H17F4N3O3
Molecular Weight387.33 g/mol
Exact Mass387.12
IUPAC Name3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)C2CCCN2C(=O)C(F)(F)F)C1c1ccccc1F
InChIInChI=1S/C17H17F4N3O3/c18-11-5-2-1-4-10(11)13-14(25)22-7-9-24(13)15(26)12-6-3-8-23(12)16(27)17(19,20)21/h1-2,4-5,12-13H,3,6-9H2,(H,22,25)
InChIKeyQPUPEOMMNXTKKE-UHFFFAOYSA-N
XLogP1.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclobutanecarbonyl)-3-(2-fluorophenyl)piperazin-2-one
CID 110657064
4-[2-(4-chlorophenyl)acetyl]-3-(2-fluorophenyl)piperazin-2-one
CID 110657002
2-[4-[2-(2-fluorophenyl)-3-oxopiperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110657054
3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one
CID 154839731
3-(2-fluorophenyl)-4-(2-oxopropyl)piperazin-2-one
CID 146108844
4-[2-(3,4-dimethoxyphenyl)acetyl]-3-(2-fluorophenyl)piperazin-2-one
CID 110657027
1-[2-[4-(2,3-dihydro-1H-inden-1-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 110399846
2,2,2-trifluoro-1-[2-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110343994
(2S)-N,N-diphenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 10618638
4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one
CID 86788395
(3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one
CID 99782808
1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
CID 167942672

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one?
The IUPAC name of 3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one (CID 110657056) is 3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one.
What is the SMILES notation for 3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one?
The canonical SMILES for 3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one is O=C1NCCN(C(=O)C2CCCN2C(=O)C(F)(F)F)C1c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one?
The InChIKey is QPUPEOMMNXTKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O3/c18-11-5-2-1-4-10(11)13-14(25)22-7-9-24(13)15(26)12-6-3-8-23(12)16(27)17(19,20)21/h1-2,4-5,12-13H,3,6-9H2,(H,22,25).
What are the key properties of 3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one?
3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one has a molecular weight of 387.33 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperazin-2-one is sourced from PubChem (CID 110657056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).