1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one

C23H25F6N3O — CID 163813973

IUPAC1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one
SMILESCCC(Cc1ccc(C(F)(F)F)nc1)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2C)CC1
InChIInChI=1S/C23H25F6N3O/c1-3-17(12-16-5-7-20(30-14-16)23(27,28)29)21(33)32-10-8-31(9-11-32)19-13-18(22(24,25)26)6-4-15(19)2/h4-7,13-14,17H,3,8-12H2,1-2H3
InChIKeyNPSJKEBPLBCJKM-UHFFFAOYSA-N
MW473.46 g/mol
LogP5.35
Rot. Bonds5

About 1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one

1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one (PubChem CID 163813973) has the molecular formula C23H25F6N3O and a molecular weight of 473.46 g/mol. Its IUPAC name is 1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one
PubChem CID163813973
Molecular FormulaC23H25F6N3O
Molecular Weight473.46 g/mol
Exact Mass473.19
IUPAC Name1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one
SMILESCCC(Cc1ccc(C(F)(F)F)nc1)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2C)CC1
InChIInChI=1S/C23H25F6N3O/c1-3-17(12-16-5-7-20(30-14-16)23(27,28)29)21(33)32-10-8-31(9-11-32)19-13-18(22(24,25)26)6-4-15(19)2/h4-7,13-14,17H,3,8-12H2,1-2H3
InChIKeyNPSJKEBPLBCJKM-UHFFFAOYSA-N
XLogP5.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one?
The IUPAC name of 1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one (CID 163813973) is 1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one.
What is the SMILES notation for 1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one?
The canonical SMILES for 1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one is CCC(Cc1ccc(C(F)(F)F)nc1)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2C)CC1.
What is the InChIKey of 1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one?
The InChIKey is NPSJKEBPLBCJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N3O/c1-3-17(12-16-5-7-20(30-14-16)23(27,28)29)21(33)32-10-8-31(9-11-32)19-13-18(22(24,25)26)6-4-15(19)2/h4-7,13-14,17H,3,8-12H2,1-2H3.
What are the key properties of 1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one?
1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one has a molecular weight of 473.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]butan-1-one is sourced from PubChem (CID 163813973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).