1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine

C25H32F3N3O2S — CID 52953744

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(C3CC(c4cccc(C(F)(F)F)c4)NN3)CC2)cc1
InChIInChI=1S/C25H32F3N3O2S/c1-24(2,3)19-7-9-21(10-8-19)34(32,33)31-13-11-17(12-14-31)22-16-23(30-29-22)18-5-4-6-20(15-18)25(26,27)28/h4-10,15,17,22-23,29-30H,11-14,16H2,1-3H3
InChIKeyOJGRCFJZMVJXJK-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.01
Rot. Bonds4

About 1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine

1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine (PubChem CID 52953744) has the molecular formula C25H32F3N3O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine
PubChem CID52953744
Molecular FormulaC25H32F3N3O2S
Molecular Weight495.61 g/mol
Exact Mass495.22
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(C3CC(c4cccc(C(F)(F)F)c4)NN3)CC2)cc1
InChIInChI=1S/C25H32F3N3O2S/c1-24(2,3)19-7-9-21(10-8-19)34(32,33)31-13-11-17(12-14-31)22-16-23(30-29-22)18-5-4-6-20(15-18)25(26,27)28/h4-10,15,17,22-23,29-30H,11-14,16H2,1-3H3
InChIKeyOJGRCFJZMVJXJK-UHFFFAOYSA-N
XLogP5.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine
CID 52953743
1-(4-tert-butylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
CID 1485734
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192165
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589889
1-(3-tert-butylphenyl)sulfonylaziridine
CID 89308656
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 133239134
1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
CID 1459965

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine (CID 52953744) is 1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine is CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C3CC(c4cccc(C(F)(F)F)c4)NN3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine?
The InChIKey is OJGRCFJZMVJXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O2S/c1-24(2,3)19-7-9-21(10-8-19)34(32,33)31-13-11-17(12-14-31)22-16-23(30-29-22)18-5-4-6-20(15-18)25(26,27)28/h4-10,15,17,22-23,29-30H,11-14,16H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine?
1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine has a molecular weight of 495.61 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]pyrazolidin-3-yl]piperidine is sourced from PubChem (CID 52953744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).