1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

C17H17F4N3O2S — CID 24746587

IUPAC1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C17H17F4N3O2S/c18-14-4-1-3-13(11-14)12-27(25,26)24-9-7-23(8-10-24)16-15(17(19,20)21)5-2-6-22-16/h1-6,11H,7-10,12H2
InChIKeyYGADBJGWPBZGDN-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.89
Rot. Bonds4

About 1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 24746587) has the molecular formula C17H17F4N3O2S and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID24746587
Molecular FormulaC17H17F4N3O2S
Molecular Weight403.40 g/mol
Exact Mass403.10
IUPAC Name1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C17H17F4N3O2S/c18-14-4-1-3-13(11-14)12-27(25,26)24-9-7-23(8-10-24)16-15(17(19,20)21)5-2-6-22-16/h1-6,11H,7-10,12H2
InChIKeyYGADBJGWPBZGDN-UHFFFAOYSA-N
XLogP2.89
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (CID 24746587) is 1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is O=S(=O)(Cc1cccc(F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is YGADBJGWPBZGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O2S/c18-14-4-1-3-13(11-14)12-27(25,26)24-9-7-23(8-10-24)16-15(17(19,20)21)5-2-6-22-16/h1-6,11H,7-10,12H2.
What are the key properties of 1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 403.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 24746587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).