(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

C21H28F5N3O2S — CID 71176886

IUPAC(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
SMILESC[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2F)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIInChI=1S/C21H28F5N3O2S/c1-13-11-28(6-7-29(13)18-16(22)8-15(10-27-18)21(24,25)26)32(30,31)12-20-5-4-14(9-17(20)23)19(20,2)3/h8,10,13-14,17H,4-7,9,11-12H2,1-3H3/t13-,14+,17?,20+/m0/s1
InChIKeyBZLILXVVFKHKHJ-RNXMPNLASA-N
MW481.53 g/mol
LogP4.24
Rot. Bonds4

About (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

(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 (PubChem CID 71176886) has the molecular formula C21H28F5N3O2S and a molecular weight of 481.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71176886
Molecular FormulaC21H28F5N3O2S
Molecular Weight481.53 g/mol
Exact Mass481.18
IUPAC Name(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
SMILESC[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2F)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F
InChIInChI=1S/C21H28F5N3O2S/c1-13-11-28(6-7-29(13)18-16(22)8-15(10-27-18)21(24,25)26)32(30,31)12-20-5-4-14(9-17(20)23)19(20,2)3/h8,10,13-14,17H,4-7,9,11-12H2,1-3H3/t13-,14+,17?,20+/m0/s1
InChIKeyBZLILXVVFKHKHJ-RNXMPNLASA-N
XLogP4.24
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 44569943
N-[2-[4-[[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 162604720
(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)-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)-4,7,7-trimethyl-1-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 71176840
tert-butyl (2R,5R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 164854860
(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
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658
(3R)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazine
CID 129105387
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2F)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F.
What is the InChIKey of (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?
The InChIKey is BZLILXVVFKHKHJ-RNXMPNLASA-N. The full InChI is InChI=1S/C21H28F5N3O2S/c1-13-11-28(6-7-29(13)18-16(22)8-15(10-27-18)21(24,25)26)32(30,31)12-20-5-4-14(9-17(20)23)19(20,2)3/h8,10,13-14,17H,4-7,9,11-12H2,1-3H3/t13-,14+,17?,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.53 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71176886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).