(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C21H27F3N2O3S — CID 1276140

IUPAC(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)C2
InChIInChI=1S/C21H27F3N2O3S/c1-19(2)15-6-7-20(19,18(27)13-15)14-30(28,29)26-10-8-25(9-11-26)17-5-3-4-16(12-17)21(22,23)24/h3-5,12,15H,6-11,13-14H2,1-2H3/t15-,20-/m1/s1
InChIKeyHJLLIXPXDJITJH-FOIQADDNSA-N
MW444.52 g/mol
LogP3.55
Rot. Bonds4

About (1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 1276140) has the molecular formula C21H27F3N2O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID1276140
Molecular FormulaC21H27F3N2O3S
Molecular Weight444.52 g/mol
Exact Mass444.17
IUPAC Name(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)C2
InChIInChI=1S/C21H27F3N2O3S/c1-19(2)15-6-7-20(19,18(27)13-15)14-30(28,29)26-10-8-25(9-11-26)17-5-3-4-16(12-17)21(22,23)24/h3-5,12,15H,6-11,13-14H2,1-2H3/t15-,20-/m1/s1
InChIKeyHJLLIXPXDJITJH-FOIQADDNSA-N
XLogP3.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 1276140) is (1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)C2.
What is the InChIKey of (1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is HJLLIXPXDJITJH-FOIQADDNSA-N. The full InChI is InChI=1S/C21H27F3N2O3S/c1-19(2)15-6-7-20(19,18(27)13-15)14-30(28,29)26-10-8-25(9-11-26)17-5-3-4-16(12-17)21(22,23)24/h3-5,12,15H,6-11,13-14H2,1-2H3/t15-,20-/m1/s1.
What are the key properties of (1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 444.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 1276140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).