[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone

C17H22F4N2O — CID 174546049

IUPAC[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone
SMILESCCCCCN1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H22F4N2O/c1-2-3-4-7-22-8-10-23(11-9-22)16(24)14-12-13(18)5-6-15(14)17(19,20)21/h5-6,12H,2-4,7-11H2,1H3
InChIKeyKOUGKBCSSWZNRL-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.79
Rot. Bonds5

About [5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone

[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone (PubChem CID 174546049) has the molecular formula C17H22F4N2O and a molecular weight of 346.37 g/mol. Its IUPAC name is [5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone
PubChem CID174546049
Molecular FormulaC17H22F4N2O
Molecular Weight346.37 g/mol
Exact Mass346.17
IUPAC Name[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone
SMILESCCCCCN1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H22F4N2O/c1-2-3-4-7-22-8-10-23(11-9-22)16(24)14-12-13(18)5-6-15(14)17(19,20)21/h5-6,12H,2-4,7-11H2,1H3
InChIKeyKOUGKBCSSWZNRL-UHFFFAOYSA-N
XLogP3.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6-pentyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 91431980
1-[5-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861844
(4-butylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 113072774
6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-pentylimidazo[1,2-b]pyridazine-2-carboxamide
CID 11691921
3-(4-fluorophenyl)-N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-1H-pyrazole-5-carboxamide
CID 46832118
N-decyl-5-fluoro-2-(trifluoromethyl)benzamide
CID 91731309
[4-(2-aminoethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049798
tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739342
2-(N-ethyl-4-phenylanilino)-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 69176119
pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731540
[5-fluoro-2-(trifluoromethyl)phenyl]-[4-(1,2,4-triazin-3-yl)piperazin-1-yl]methanone
CID 53493507
4-(diethylaminosulfanyl)-2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzaldehyde
CID 166706554

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone?
The IUPAC name of [5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone (CID 174546049) is [5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone?
The canonical SMILES for [5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone is CCCCCN1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1.
What is the InChIKey of [5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone?
The InChIKey is KOUGKBCSSWZNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2O/c1-2-3-4-7-22-8-10-23(11-9-22)16(24)14-12-13(18)5-6-15(14)17(19,20)21/h5-6,12H,2-4,7-11H2,1H3.
What are the key properties of [5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone?
[5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone has a molecular weight of 346.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(trifluoromethyl)phenyl]-(4-pentylpiperazin-1-yl)methanone is sourced from PubChem (CID 174546049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).