(1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C22H30F3N3O3S — CID 44570547

IUPAC(1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cn2)[C@@H](C)CN1S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C22H30F3N3O3S/c1-14-12-28(15(2)11-27(14)19-6-5-17(10-26-19)22(23,24)25)32(30,31)13-21-8-7-16(9-18(21)29)20(21,3)4/h5-6,10,14-16H,7-9,11-13H2,1-4H3/t14-,15+,16+,21+/m0/s1
InChIKeyKACSTWQIBSIPEF-YJPQMCDFSA-N
MW473.56 g/mol
LogP3.72
Rot. Bonds4

About (1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 44570547) has the molecular formula C22H30F3N3O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is (1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID44570547
Molecular FormulaC22H30F3N3O3S
Molecular Weight473.56 g/mol
Exact Mass473.20
IUPAC Name(1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cn2)[C@@H](C)CN1S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C22H30F3N3O3S/c1-14-12-28(15(2)11-27(14)19-6-5-17(10-26-19)22(23,24)25)32(30,31)13-21-8-7-16(9-18(21)29)20(21,3)4/h5-6,10,14-16H,7-9,11-13H2,1-4H3/t14-,15+,16+,21+/m0/s1
InChIKeyKACSTWQIBSIPEF-YJPQMCDFSA-N
XLogP3.72
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 44570547) is (1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)[C@@H](C)CN1S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of (1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is KACSTWQIBSIPEF-YJPQMCDFSA-N. The full InChI is InChI=1S/C22H30F3N3O3S/c1-14-12-28(15(2)11-27(14)19-6-5-17(10-26-19)22(23,24)25)32(30,31)13-21-8-7-16(9-18(21)29)20(21,3)4/h5-6,10,14-16H,7-9,11-13H2,1-4H3/t14-,15+,16+,21+/m0/s1.
What are the key properties of (1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 473.56 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[[(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 44570547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).