(1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane

C20H21F3N2O2S — CID 97401687

IUPAC(1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESO=S(=O)(Cc1ccccc1)N1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C1
InChIInChI=1S/C20H21F3N2O2S/c21-20(22,23)18-8-6-15(7-9-18)10-24-11-17-12-25(13-19(17)24)28(26,27)14-16-4-2-1-3-5-16/h1-9,17,19H,10-14H2/t17-,19+/m0/s1
InChIKeyIFPJCIKFNYVVTI-PKOBYXMFSA-N
MW410.46 g/mol
LogP3.35
Rot. Bonds5

About (1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane

(1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 97401687) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is (1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
PubChem CID97401687
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Name(1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESO=S(=O)(Cc1ccccc1)N1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C1
InChIInChI=1S/C20H21F3N2O2S/c21-20(22,23)18-8-6-15(7-9-18)10-24-11-17-12-25(13-19(17)24)28(26,27)14-16-4-2-1-3-5-16/h1-9,17,19H,10-14H2/t17-,19+/m0/s1
InChIKeyIFPJCIKFNYVVTI-PKOBYXMFSA-N
XLogP3.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane (CID 97401687) is (1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane is O=S(=O)(Cc1ccccc1)N1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)[C@@H]2C1.
What is the InChIKey of (1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is IFPJCIKFNYVVTI-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c21-20(22,23)18-8-6-15(7-9-18)10-24-11-17-12-25(13-19(17)24)28(26,27)14-16-4-2-1-3-5-16/h1-9,17,19H,10-14H2/t17-,19+/m0/s1.
What are the key properties of (1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
(1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 410.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 97401687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).