1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one

C20H30F3N3O — CID 58525168

IUPAC1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CCN(c2ccc(C(C)(C)C)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H30F3N3O/c1-19(2,3)15-6-7-17(16(14-15)20(21,22)23)25-10-12-26(13-11-25)18(27)8-9-24(4)5/h6-7,14H,8-13H2,1-5H3
InChIKeyQHZUHCOYEOFFEU-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.60
Rot. Bonds4

About 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one

1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one (PubChem CID 58525168) has the molecular formula C20H30F3N3O and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one
PubChem CID58525168
Molecular FormulaC20H30F3N3O
Molecular Weight385.47 g/mol
Exact Mass385.23
IUPAC Name1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CCN(c2ccc(C(C)(C)C)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H30F3N3O/c1-19(2,3)15-6-7-17(16(14-15)20(21,22)23)25-10-12-26(13-11-25)18(27)8-9-24(4)5/h6-7,14H,8-13H2,1-5H3
InChIKeyQHZUHCOYEOFFEU-UHFFFAOYSA-N
XLogP3.60
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one (CID 58525168) is 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one is CN(C)CCC(=O)N1CCN(c2ccc(C(C)(C)C)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one?
The InChIKey is QHZUHCOYEOFFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O/c1-19(2,3)15-6-7-17(16(14-15)20(21,22)23)25-10-12-26(13-11-25)18(27)8-9-24(4)5/h6-7,14H,8-13H2,1-5H3.
What are the key properties of 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one?
1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one has a molecular weight of 385.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 58525168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).