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

C21H26F4N2O3S — CID 44570470

IUPAC(1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3F)CC1)C(=O)C2
InChIInChI=1S/C21H26F4N2O3S/c1-19(2)14-5-6-20(19,18(28)12-14)13-31(29,30)27-9-7-26(8-10-27)17-4-3-15(11-16(17)22)21(23,24)25/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-,20-/m1/s1
InChIKeyDWYGANJWDCYGMX-JLTOFOAXSA-N
MW462.51 g/mol
LogP3.69
Rot. Bonds4

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

(1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 44570470) has the molecular formula C21H26F4N2O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is (1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID44570470
Molecular FormulaC21H26F4N2O3S
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name(1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3F)CC1)C(=O)C2
InChIInChI=1S/C21H26F4N2O3S/c1-19(2)14-5-6-20(19,18(28)12-14)13-31(29,30)27-9-7-26(8-10-27)17-4-3-15(11-16(17)22)21(23,24)25/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-,20-/m1/s1
InChIKeyDWYGANJWDCYGMX-JLTOFOAXSA-N
XLogP3.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 44570470) is (1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3F)CC1)C(=O)C2.
What is the InChIKey of (1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is DWYGANJWDCYGMX-JLTOFOAXSA-N. The full InChI is InChI=1S/C21H26F4N2O3S/c1-19(2)14-5-6-20(19,18(28)12-14)13-31(29,30)27-9-7-26(8-10-27)17-4-3-15(11-16(17)22)21(23,24)25/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-,20-/m1/s1.
What are the key properties of (1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 462.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 44570470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).