[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone

C17H20F6N2O — CID 21061583

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone
SMILESCC(C)(C)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F6N2O/c1-15(2,3)25-6-4-24(5-7-25)14(26)11-8-12(16(18,19)20)10-13(9-11)17(21,22)23/h8-10H,4-7H2,1-3H3
InChIKeyOIJAQYSBXZBJBF-UHFFFAOYSA-N
MW382.35 g/mol
LogP4.28
Rot. Bonds1

About [3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone (PubChem CID 21061583) has the molecular formula C17H20F6N2O and a molecular weight of 382.35 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone
PubChem CID21061583
Molecular FormulaC17H20F6N2O
Molecular Weight382.35 g/mol
Exact Mass382.15
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone
SMILESCC(C)(C)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F6N2O/c1-15(2,3)25-6-4-24(5-7-25)14(26)11-8-12(16(18,19)20)10-13(9-11)17(21,22)23/h8-10H,4-7H2,1-3H3
InChIKeyOIJAQYSBXZBJBF-UHFFFAOYSA-N
XLogP4.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46592446
(4-tert-butylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 113074817
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
2-amino-1-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 68777546
(4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone
CID 172648501
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 3233337
(4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone
CID 121186919
[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584672
(4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone
CID 61073425
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91774461
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone (CID 21061583) is [3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone is CC(C)(C)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone?
The InChIKey is OIJAQYSBXZBJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6N2O/c1-15(2,3)25-6-4-24(5-7-25)14(26)11-8-12(16(18,19)20)10-13(9-11)17(21,22)23/h8-10H,4-7H2,1-3H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone?
[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone has a molecular weight of 382.35 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 21061583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).