1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone

C18H22F4N2O2 — CID 167804141

IUPAC1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
SMILESCCCC[C@H]1CN(C(C)=O)CCN1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F4N2O2/c1-3-4-5-16-11-23(12(2)25)6-7-24(16)17(26)13-8-14(18(20,21)22)10-15(19)9-13/h8-10,16H,3-7,11H2,1-2H3/t16-/m0/s1
InChIKeyYAQHPRWIHCEBGZ-INIZCTEOSA-N
MW374.38 g/mol
LogP3.71
Rot. Bonds4

About 1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone

1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (PubChem CID 167804141) has the molecular formula C18H22F4N2O2 and a molecular weight of 374.38 g/mol. Its IUPAC name is 1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
PubChem CID167804141
Molecular FormulaC18H22F4N2O2
Molecular Weight374.38 g/mol
Exact Mass374.16
IUPAC Name1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
SMILESCCCC[C@H]1CN(C(C)=O)CCN1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F4N2O2/c1-3-4-5-16-11-23(12(2)25)6-7-24(16)17(26)13-8-14(18(20,21)22)10-15(19)9-13/h8-10,16H,3-7,11H2,1-2H3/t16-/m0/s1
InChIKeyYAQHPRWIHCEBGZ-INIZCTEOSA-N
XLogP3.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91744892
octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731428
2-amino-1-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 68777546
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308
(4-aminopiperidin-1-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119377027
[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119934620
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 120655536
1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 119159271
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-[(5-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 87940123
N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662794
[(2R)-2-[(4-chlorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826298

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (CID 167804141) is 1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is CCCC[C@H]1CN(C(C)=O)CCN1C(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is YAQHPRWIHCEBGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22F4N2O2/c1-3-4-5-16-11-23(12(2)25)6-7-24(16)17(26)13-8-14(18(20,21)22)10-15(19)9-13/h8-10,16H,3-7,11H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 374.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167804141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).