1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C22H25F4N3O — CID 56676130

IUPAC1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(c2cccnc2)c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C22H25F4N3O/c1-21(2,3)20(30)29-11-9-28(10-12-29)19(15-5-4-8-27-14-15)17-7-6-16(13-18(17)23)22(24,25)26/h4-8,13-14,19H,9-12H2,1-3H3
InChIKeySZSJCKUDTJMTHS-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.52
Rot. Bonds3

About 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 56676130) has the molecular formula C22H25F4N3O and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID56676130
Molecular FormulaC22H25F4N3O
Molecular Weight423.45 g/mol
Exact Mass423.19
IUPAC Name1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(c2cccnc2)c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C22H25F4N3O/c1-21(2,3)20(30)29-11-9-28(10-12-29)19(15-5-4-8-27-14-15)17-7-6-16(13-18(17)23)22(24,25)26/h4-8,13-14,19H,9-12H2,1-3H3
InChIKeySZSJCKUDTJMTHS-UHFFFAOYSA-N
XLogP4.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 56676130) is 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(C(c2cccnc2)c2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SZSJCKUDTJMTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O/c1-21(2,3)20(30)29-11-9-28(10-12-29)19(15-5-4-8-27-14-15)17-7-6-16(13-18(17)23)22(24,25)26/h4-8,13-14,19H,9-12H2,1-3H3.
What are the key properties of 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 423.45 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 56676130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).