(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol

C19H27F3N4O3S — CID 71176435

IUPAC(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)nn3)CC1)C(O)C2
InChIInChI=1S/C19H27F3N4O3S/c1-17(2)13-5-6-18(17,15(27)11-13)12-30(28,29)26-9-7-25(8-10-26)16-4-3-14(23-24-16)19(20,21)22/h3-4,13,15,27H,5-12H2,1-2H3/t13-,15?,18-/m1/s1
InChIKeyZGRQZXHZXVAMNV-JGNDPHQUSA-N
MW448.51 g/mol
LogP2.13
Rot. Bonds4

About (1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol

(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 71176435) has the molecular formula C19H27F3N4O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID71176435
Molecular FormulaC19H27F3N4O3S
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Name(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)nn3)CC1)C(O)C2
InChIInChI=1S/C19H27F3N4O3S/c1-17(2)13-5-6-18(17,15(27)11-13)12-30(28,29)26-9-7-25(8-10-26)16-4-3-14(23-24-16)19(20,21)22/h3-4,13,15,27H,5-12H2,1-2H3/t13-,15?,18-/m1/s1
InChIKeyZGRQZXHZXVAMNV-JGNDPHQUSA-N
XLogP2.13
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (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) is (1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)nn3)CC1)C(O)C2.
What is the InChIKey of (1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is ZGRQZXHZXVAMNV-JGNDPHQUSA-N. The full InChI is InChI=1S/C19H27F3N4O3S/c1-17(2)13-5-6-18(17,15(27)11-13)12-30(28,29)26-9-7-25(8-10-26)16-4-3-14(23-24-16)19(20,21)22/h3-4,13,15,27H,5-12H2,1-2H3/t13-,15?,18-/m1/s1.
What are the key properties of (1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol?
(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 448.51 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 71176435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).