1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C20H28F3N3O2S — CID 24947459

IUPAC1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)CC2
InChIInChI=1S/C20H28F3N3O2S/c1-18(2)15-5-7-19(18,8-6-15)14-29(27,28)26-11-9-25(10-12-26)17-4-3-16(13-24-17)20(21,22)23/h3-4,13,15H,5-12,14H2,1-2H3
InChIKeyYOFHEOGLZMYUJI-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.77
Rot. Bonds4

About 1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 24947459) has the molecular formula C20H28F3N3O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID24947459
Molecular FormulaC20H28F3N3O2S
Molecular Weight431.52 g/mol
Exact Mass431.19
IUPAC Name1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)CC2
InChIInChI=1S/C20H28F3N3O2S/c1-18(2)15-5-7-19(18,8-6-15)14-29(27,28)26-11-9-25(10-12-26)17-4-3-16(13-24-17)20(21,22)23/h3-4,13,15H,5-12,14H2,1-2H3
InChIKeyYOFHEOGLZMYUJI-UHFFFAOYSA-N
XLogP3.77
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine with MolForge

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Related Compounds

1-(4-Methylbenzenesulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484979
Arylsulfonylpiperazine, 10
CID 23648664
Arylsulfonylpiperazine, 38
CID 23648694
1-(Phenylsulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 44237012
Arylsulfonylpiperazine, 6
CID 44237014
Arylsulfonylpiperazine, 17
CID 44237022
Arylsulfonylpiperazine, 39
CID 44237031
1-[(2,6-Difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 24744154
(1S,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 27307547
Arylsulfonylpiperazine, 7
CID 44237015
Arylsulfonylpiperazine, 8
CID 44237016
Arylsulfonylpiperazine, 9
CID 44237017

Frequently Asked Questions

What is the IUPAC name of 1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 24947459) is 1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)CC2.
What is the InChIKey of 1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is YOFHEOGLZMYUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2S/c1-18(2)15-5-7-19(18,8-6-15)14-29(27,28)26-11-9-25(10-12-26)17-4-3-16(13-24-17)20(21,22)23/h3-4,13,15H,5-12,14H2,1-2H3.
What are the key properties of 1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 431.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 24947459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).