1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one

C19H26F3N3O — CID 120997643

IUPAC1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCC(N2CCNCC2)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H26F3N3O/c1-14(16-4-2-3-5-17(16)19(20,21)22)12-18(26)25-9-6-15(13-25)24-10-7-23-8-11-24/h2-5,14-15,23H,6-13H2,1H3
InChIKeyFPJDTCVOQIAXOQ-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.71
Rot. Bonds4

About 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one

1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 120997643) has the molecular formula C19H26F3N3O and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID120997643
Molecular FormulaC19H26F3N3O
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC Name1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCC(N2CCNCC2)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H26F3N3O/c1-14(16-4-2-3-5-17(16)19(20,21)22)12-18(26)25-9-6-15(13-25)24-10-7-23-8-11-24/h2-5,14-15,23H,6-13H2,1H3
InChIKeyFPJDTCVOQIAXOQ-UHFFFAOYSA-N
XLogP2.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124779347
4,4,4-trifluoro-3-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995820
(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124587837
(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 124688478
3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995440
2-[4-[3-[2-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248673
(3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 120951077
4-methyl-4-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 120994951
2-(2-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120996651
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119664312
N-piperidin-4-yl-3-[2-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119389907
3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403904

Frequently Asked Questions

What is the IUPAC name of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one (CID 120997643) is 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one is CC(CC(=O)N1CCC(N2CCNCC2)C1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is FPJDTCVOQIAXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O/c1-14(16-4-2-3-5-17(16)19(20,21)22)12-18(26)25-9-6-15(13-25)24-10-7-23-8-11-24/h2-5,14-15,23H,6-13H2,1H3.
What are the key properties of 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one?
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 369.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 120997643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).