1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C20H27F4N3O2S — CID 44569943

IUPAC1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(F)C2
InChIInChI=1S/C20H27F4N3O2S/c1-18(2)14-5-6-19(18,16(21)11-14)13-30(28,29)27-9-7-26(8-10-27)17-4-3-15(12-25-17)20(22,23)24/h3-4,12,14,16H,5-11,13H2,1-2H3/t14-,16?,19-/m1/s1
InChIKeyDKOQRQBPZWINDK-WDOBJEIGSA-N
MW449.51 g/mol
LogP3.72
Rot. Bonds4

About 1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 44569943) has the molecular formula C20H27F4N3O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID44569943
Molecular FormulaC20H27F4N3O2S
Molecular Weight449.51 g/mol
Exact Mass449.18
IUPAC Name1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(F)C2
InChIInChI=1S/C20H27F4N3O2S/c1-18(2)14-5-6-19(18,16(21)11-14)13-30(28,29)27-9-7-26(8-10-27)17-4-3-15(12-25-17)20(22,23)24/h3-4,12,14,16H,5-11,13H2,1-2H3/t14-,16?,19-/m1/s1
InChIKeyDKOQRQBPZWINDK-WDOBJEIGSA-N
XLogP3.72
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol
CID 71176435
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-[[3-phenyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 44570598
(1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 162604722
1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 56587215
[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium
CID 28873857
(1S,4R)-1-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 44570341
(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
1-(4-ethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 29347792
(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
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 44569943) is 1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(F)C2.
What is the InChIKey of 1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is DKOQRQBPZWINDK-WDOBJEIGSA-N. The full InChI is InChI=1S/C20H27F4N3O2S/c1-18(2)14-5-6-19(18,16(21)11-14)13-30(28,29)27-9-7-26(8-10-27)17-4-3-15(12-25-17)20(22,23)24/h3-4,12,14,16H,5-11,13H2,1-2H3/t14-,16?,19-/m1/s1.
What are the key properties of 1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 449.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 44569943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).