(1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C21H27F4N3O3S — CID 24948203

IUPAC(1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@H]1CN(S(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIInChI=1S/C21H27F4N3O3S/c1-13-11-27(6-7-28(13)18-16(22)8-15(10-26-18)21(23,24)25)32(30,31)12-20-5-4-14(9-17(20)29)19(20,2)3/h8,10,13-14H,4-7,9,11-12H2,1-3H3/t13-,14+,20-/m0/s1
InChIKeyUIILMPGHICZFBB-MNVSYLFESA-N
MW477.52 g/mol
LogP3.48
Rot. Bonds4

About (1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 24948203) has the molecular formula C21H27F4N3O3S and a molecular weight of 477.52 g/mol. Its IUPAC name is (1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID24948203
Molecular FormulaC21H27F4N3O3S
Molecular Weight477.52 g/mol
Exact Mass477.17
IUPAC Name(1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@H]1CN(S(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIInChI=1S/C21H27F4N3O3S/c1-13-11-27(6-7-28(13)18-16(22)8-15(10-26-18)21(23,24)25)32(30,31)12-20-5-4-14(9-17(20)29)19(20,2)3/h8,10,13-14H,4-7,9,11-12H2,1-3H3/t13-,14+,20-/m0/s1
InChIKeyUIILMPGHICZFBB-MNVSYLFESA-N
XLogP3.48
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

(2S)-4-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine
CID 71176886
(1S,4R)-1-[[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 71176445
(1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 71176889
(1S,4R)-7,7-dimethyl-1-[[3-phenyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 44570598
(1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 24948390
(1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 24947279
(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 1276140
7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 55508407
(1S,4S)-1-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23351881
1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 55508410
(1S,4S)-1-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 124727571
(1R,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 24948200

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 24948203) is (1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is C[C@H]1CN(S(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F.
What is the InChIKey of (1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is UIILMPGHICZFBB-MNVSYLFESA-N. The full InChI is InChI=1S/C21H27F4N3O3S/c1-13-11-27(6-7-28(13)18-16(22)8-15(10-26-18)21(23,24)25)32(30,31)12-20-5-4-14(9-17(20)29)19(20,2)3/h8,10,13-14H,4-7,9,11-12H2,1-3H3/t13-,14+,20-/m0/s1.
What are the key properties of (1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 477.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 24948203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).