1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C17H17F4N3O2S — CID 56587215

IUPAC1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H17F4N3O2S/c18-15-3-1-2-13(10-15)12-27(25,26)24-8-6-23(7-9-24)16-5-4-14(11-22-16)17(19,20)21/h1-5,10-11H,6-9,12H2
InChIKeyYOUSHSKNXMRWSU-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.89
Rot. Bonds4

About 1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 56587215) has the molecular formula C17H17F4N3O2S and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID56587215
Molecular FormulaC17H17F4N3O2S
Molecular Weight403.40 g/mol
Exact Mass403.10
IUPAC Name1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H17F4N3O2S/c18-15-3-1-2-13(10-15)12-27(25,26)24-8-6-23(7-9-24)16-5-4-14(11-22-16)17(19,20)21/h1-5,10-11H,6-9,12H2
InChIKeyYOUSHSKNXMRWSU-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

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Related Compounds

1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 56512734
1-[(3-fluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 24746587
6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 122340404
1-(4-ethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 29347792
3-pyrrolidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine
CID 122334505
3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine
CID 122334794
1-[(3-fluorophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 56586816
6-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N-pyridin-2-ylpyrimidin-4-amine
CID 122349223
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
1-(2,3-dimethylphenyl)-4-[(3-fluorophenyl)methylsulfonyl]piperazine
CID 56587176
[1-(3-fluorophenyl)cyclopentyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55331330

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 56587215) is 1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is O=S(=O)(Cc1cccc(F)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is YOUSHSKNXMRWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O2S/c18-15-3-1-2-13(10-15)12-27(25,26)24-8-6-23(7-9-24)16-5-4-14(11-22-16)17(19,20)21/h1-5,10-11H,6-9,12H2.
What are the key properties of 1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(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-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 56587215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).