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

C20H26F3N3O3S — CID 44569941

IUPAC(1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2
InChIInChI=1S/C20H26F3N3O3S/c1-18(2)14-5-6-19(18,16(27)11-14)13-30(28,29)26-9-7-25(8-10-26)17-4-3-15(12-24-17)20(21,22)23/h3-4,12,14H,5-11,13H2,1-2H3/t14-,19+/m1/s1
InChIKeyBYVPYJYHCMIHMK-KUHUBIRLSA-N
MW445.51 g/mol
LogP2.95
Rot. Bonds4

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

(1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 44569941) has the molecular formula C20H26F3N3O3S and a molecular weight of 445.51 g/mol. Its IUPAC name is (1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID44569941
Molecular FormulaC20H26F3N3O3S
Molecular Weight445.51 g/mol
Exact Mass445.16
IUPAC Name(1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2
InChIInChI=1S/C20H26F3N3O3S/c1-18(2)14-5-6-19(18,16(27)11-14)13-30(28,29)26-9-7-25(8-10-26)17-4-3-15(12-24-17)20(21,22)23/h3-4,12,14H,5-11,13H2,1-2H3/t14-,19+/m1/s1
InChIKeyBYVPYJYHCMIHMK-KUHUBIRLSA-N
XLogP2.95
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 44569941) is (1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2.
What is the InChIKey of (1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is BYVPYJYHCMIHMK-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H26F3N3O3S/c1-18(2)14-5-6-19(18,16(27)11-14)13-30(28,29)26-9-7-25(8-10-26)17-4-3-15(12-24-17)20(21,22)23/h3-4,12,14H,5-11,13H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of (1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 445.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-7,7-dimethyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 44569941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).