1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride

C17H25ClF3N3O2S — CID 119929378

IUPAC1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
SMILESCl.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C17H24F3N3O2S.ClH/c18-17(19,20)15-2-1-3-16(12-15)26(24,25)23-10-8-22(9-11-23)13-14-4-6-21-7-5-14;/h1-3,12,14,21H,4-11,13H2;1H
InChIKeyYTSXQYXITTYSEQ-UHFFFAOYSA-N
MW427.92 g/mol
LogP2.43
Rot. Bonds4

About 1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride

1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride (PubChem CID 119929378) has the molecular formula C17H25ClF3N3O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
PubChem CID119929378
Molecular FormulaC17H25ClF3N3O2S
Molecular Weight427.92 g/mol
Exact Mass427.13
IUPAC Name1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
SMILESCl.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C17H24F3N3O2S.ClH/c18-17(19,20)15-2-1-3-16(12-15)26(24,25)23-10-8-22(9-11-23)13-14-4-6-21-7-5-14;/h1-3,12,14,21H,4-11,13H2;1H
InChIKeyYTSXQYXITTYSEQ-UHFFFAOYSA-N
XLogP2.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929370
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929368
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
1-(2-chloroprop-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 78818186
N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987428
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 8689327
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 115745003

Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
The IUPAC name of 1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride (CID 119929378) is 1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
The canonical SMILES for 1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride is Cl.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(CC2CCNCC2)CC1.
What is the InChIKey of 1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
The InChIKey is YTSXQYXITTYSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2S.ClH/c18-17(19,20)15-2-1-3-16(12-15)26(24,25)23-10-8-22(9-11-23)13-14-4-6-21-7-5-14;/h1-3,12,14,21H,4-11,13H2;1H.
What are the key properties of 1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride?
1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride has a molecular weight of 427.92 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 119929378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).