2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C21H24F5N3O2S — CID 118872098

IUPAC2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(C)(F)CC1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H24F5N3O2S/c1-20(2,23)11-16-13-28(15-5-6-17(22)18(10-15)32(3,30)31)8-9-29(16)19-7-4-14(12-27-19)21(24,25)26/h4-7,10,12,16H,8-9,11,13H2,1-3H3
InChIKeyTYSRYKHSEFCGPN-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.48
Rot. Bonds5

About 2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 118872098) has the molecular formula C21H24F5N3O2S and a molecular weight of 477.50 g/mol. Its IUPAC name is 2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID118872098
Molecular FormulaC21H24F5N3O2S
Molecular Weight477.50 g/mol
Exact Mass477.15
IUPAC Name2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(C)(F)CC1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H24F5N3O2S/c1-20(2,23)11-16-13-28(15-5-6-17(22)18(10-15)32(3,30)31)8-9-29(16)19-7-4-14(12-27-19)21(24,25)26/h4-7,10,12,16H,8-9,11,13H2,1-3H3
InChIKeyTYSRYKHSEFCGPN-UHFFFAOYSA-N
XLogP4.48
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 118872098) is 2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is CC(C)(F)CC1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is TYSRYKHSEFCGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5N3O2S/c1-20(2,23)11-16-13-28(15-5-6-17(22)18(10-15)32(3,30)31)8-9-29(16)19-7-4-14(12-27-19)21(24,25)26/h4-7,10,12,16H,8-9,11,13H2,1-3H3.
What are the key properties of 2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 477.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-2-methylpropyl)-4-(4-fluoro-3-methylsulfonylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 118872098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).