(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one

C17H23F3N2O — CID 124779347

IUPAC(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESC[C@@H]1CN(C(=O)C[C@H](C)c2ccccc2C(F)(F)F)C[C@@H](C)N1
InChIInChI=1S/C17H23F3N2O/c1-11(14-6-4-5-7-15(14)17(18,19)20)8-16(23)22-9-12(2)21-13(3)10-22/h4-7,11-13,21H,8-10H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyRCMXJEHXAKMCCU-YNEHKIRRSA-N
MW328.38 g/mol
LogP3.41
Rot. Bonds3

About (3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one

(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 124779347) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is (3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID124779347
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESC[C@@H]1CN(C(=O)C[C@H](C)c2ccccc2C(F)(F)F)C[C@@H](C)N1
InChIInChI=1S/C17H23F3N2O/c1-11(14-6-4-5-7-15(14)17(18,19)20)8-16(23)22-9-12(2)21-13(3)10-22/h4-7,11-13,21H,8-10H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyRCMXJEHXAKMCCU-YNEHKIRRSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one with MolForge

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Related Compounds

(3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 120951077
(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124589406
1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one
CID 119564314
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 120997643
(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
2-[4-[3-[2-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248673
6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid
CID 122113516
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119664312
(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124591145
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 120658547

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of (3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one (CID 124779347) is (3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for (3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for (3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one is C[C@@H]1CN(C(=O)C[C@H](C)c2ccccc2C(F)(F)F)C[C@@H](C)N1.
What is the InChIKey of (3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is RCMXJEHXAKMCCU-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-11(14-6-4-5-7-15(14)17(18,19)20)8-16(23)22-9-12(2)21-13(3)10-22/h4-7,11-13,21H,8-10H2,1-3H3/t11-,12+,13+/m0/s1.
What are the key properties of (3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 328.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 124779347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).