7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C22H29F3N2O3S — CID 55508407

IUPAC7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(Cc3ccc(C(F)(F)F)cc3)CC1)C(=O)C2
InChIInChI=1S/C22H29F3N2O3S/c1-20(2)18-7-8-21(20,19(28)13-18)15-31(29,30)27-11-9-26(10-12-27)14-16-3-5-17(6-4-16)22(23,24)25/h3-6,18H,7-15H2,1-2H3
InChIKeyRGPWREABOPAQKX-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.55
Rot. Bonds5

About 7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 55508407) has the molecular formula C22H29F3N2O3S and a molecular weight of 458.55 g/mol. Its IUPAC name is 7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID55508407
Molecular FormulaC22H29F3N2O3S
Molecular Weight458.55 g/mol
Exact Mass458.19
IUPAC Name7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCN(Cc3ccc(C(F)(F)F)cc3)CC1)C(=O)C2
InChIInChI=1S/C22H29F3N2O3S/c1-20(2)18-7-8-21(20,19(28)13-18)15-31(29,30)27-11-9-26(10-12-27)14-16-3-5-17(6-4-16)22(23,24)25/h3-6,18H,7-15H2,1-2H3
InChIKeyRGPWREABOPAQKX-UHFFFAOYSA-N
XLogP3.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 55508407) is 7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCN(Cc3ccc(C(F)(F)F)cc3)CC1)C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is RGPWREABOPAQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O3S/c1-20(2)18-7-8-21(20,19(28)13-18)15-31(29,30)27-11-9-26(10-12-27)14-16-3-5-17(6-4-16)22(23,24)25/h3-6,18H,7-15H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 458.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 55508407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).