[(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C30H33F3N2O3S — CID 135212778

IUPAC[(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C(F)(F)F)C[C@@H]34)cc2)c1C
InChIInChI=1S/C30H33F3N2O3S/c1-20-8-7-9-24(21(20)2)22-12-14-23(15-13-22)29-26-18-34(16-5-6-17-35(26)27(29)19-36)39(37,38)28-11-4-3-10-25(28)30(31,32)33/h3-4,7-15,26-27,29,36H,5-6,16-19H2,1-2H3/t26-,27+,29-/m0/s1
InChIKeyOOPXWKPIZJCPGQ-GKRYNVPLSA-N
MW558.67 g/mol
LogP5.60
Rot. Bonds5

About [(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 135212778) has the molecular formula C30H33F3N2O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is [(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID135212778
Molecular FormulaC30H33F3N2O3S
Molecular Weight558.67 g/mol
Exact Mass558.22
IUPAC Name[(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C(F)(F)F)C[C@@H]34)cc2)c1C
InChIInChI=1S/C30H33F3N2O3S/c1-20-8-7-9-24(21(20)2)22-12-14-23(15-13-22)29-26-18-34(16-5-6-17-35(26)27(29)19-36)39(37,38)28-11-4-3-10-25(28)30(31,32)33/h3-4,7-15,26-27,29,36H,5-6,16-19H2,1-2H3/t26-,27+,29-/m0/s1
InChIKeyOOPXWKPIZJCPGQ-GKRYNVPLSA-N
XLogP5.60
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 135212778) is [(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C(F)(F)F)C[C@@H]34)cc2)c1C.
What is the InChIKey of [(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is OOPXWKPIZJCPGQ-GKRYNVPLSA-N. The full InChI is InChI=1S/C30H33F3N2O3S/c1-20-8-7-9-24(21(20)2)22-12-14-23(15-13-22)29-26-18-34(16-5-6-17-35(26)27(29)19-36)39(37,38)28-11-4-3-10-25(28)30(31,32)33/h3-4,7-15,26-27,29,36H,5-6,16-19H2,1-2H3/t26-,27+,29-/m0/s1.
What are the key properties of [(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 558.67 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 135212778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).