(1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

C14H17F3N2O2S — CID 71760076

IUPAC(1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCS(=O)(=O)N1C[C@@H]2C(c3ccccc3)[C@H](C1)N2CC(F)(F)F
InChIInChI=1S/C14H17F3N2O2S/c1-22(20,21)18-7-11-13(10-5-3-2-4-6-10)12(8-18)19(11)9-14(15,16)17/h2-6,11-13H,7-9H2,1H3/t11-,12+,13?
InChIKeyJMMSSBPECRLKAP-FUNVUKJBSA-N
MW334.36 g/mol
LogP1.66
Rot. Bonds3

About (1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

(1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 71760076) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is (1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID71760076
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Name(1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCS(=O)(=O)N1C[C@@H]2C(c3ccccc3)[C@H](C1)N2CC(F)(F)F
InChIInChI=1S/C14H17F3N2O2S/c1-22(20,21)18-7-11-13(10-5-3-2-4-6-10)12(8-18)19(11)9-14(15,16)17/h2-6,11-13H,7-9H2,1H3/t11-,12+,13?
InChIKeyJMMSSBPECRLKAP-FUNVUKJBSA-N
XLogP1.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 71760076) is (1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is CS(=O)(=O)N1C[C@@H]2C(c3ccccc3)[C@H](C1)N2CC(F)(F)F.
What is the InChIKey of (1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is JMMSSBPECRLKAP-FUNVUKJBSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c1-22(20,21)18-7-11-13(10-5-3-2-4-6-10)12(8-18)19(11)9-14(15,16)17/h2-6,11-13H,7-9H2,1H3/t11-,12+,13?.
What are the key properties of (1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
(1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 334.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-methylsulfonyl-7-phenyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 71760076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).