1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one

C21H23F4N3O3S — CID 155539883

IUPAC1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H23F4N3O3S/c1-20(2,32(30,31)18-8-5-16(13-26-18)21(23,24)25)19(29)28-11-9-27(10-12-28)14-15-3-6-17(22)7-4-15/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXHXTWRBPTAFNJP-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.14
Rot. Bonds5

About 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one (PubChem CID 155539883) has the molecular formula C21H23F4N3O3S and a molecular weight of 473.49 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
PubChem CID155539883
Molecular FormulaC21H23F4N3O3S
Molecular Weight473.49 g/mol
Exact Mass473.14
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H23F4N3O3S/c1-20(2,32(30,31)18-8-5-16(13-26-18)21(23,24)25)19(29)28-11-9-27(10-12-28)14-15-3-6-17(22)7-4-15/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXHXTWRBPTAFNJP-UHFFFAOYSA-N
XLogP3.14
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one (CID 155539883) is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one is CC(C)(C(=O)N1CCN(Cc2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The InChIKey is XHXTWRBPTAFNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O3S/c1-20(2,32(30,31)18-8-5-16(13-26-18)21(23,24)25)19(29)28-11-9-27(10-12-28)14-15-3-6-17(22)7-4-15/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one has a molecular weight of 473.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one is sourced from PubChem (CID 155539883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).