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

C29H31F3N2O3S — CID 135213113

IUPAC[(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc(C3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C(F)(F)F)C[C@@H]34)cc2)c1
InChIInChI=1S/C29H31F3N2O3S/c1-20-7-6-8-23(17-20)21-11-13-22(14-12-21)28-25-18-33(15-4-5-16-34(25)26(28)19-35)38(36,37)27-10-3-2-9-24(27)29(30,31)32/h2-3,6-14,17,25-26,28,35H,4-5,15-16,18-19H2,1H3/t25-,26+,28?/m0/s1
InChIKeyYNGQNLPIKPVHPT-VEPNZUSMSA-N
MW544.64 g/mol
LogP5.29
Rot. Bonds5

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

[(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 135213113) has the molecular formula C29H31F3N2O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is [(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID135213113
Molecular FormulaC29H31F3N2O3S
Molecular Weight544.64 g/mol
Exact Mass544.20
IUPAC Name[(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1cccc(-c2ccc(C3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C(F)(F)F)C[C@@H]34)cc2)c1
InChIInChI=1S/C29H31F3N2O3S/c1-20-7-6-8-23(17-20)21-11-13-22(14-12-21)28-25-18-33(15-4-5-16-34(25)26(28)19-35)38(36,37)27-10-3-2-9-24(27)29(30,31)32/h2-3,6-14,17,25-26,28,35H,4-5,15-16,18-19H2,1H3/t25-,26+,28?/m0/s1
InChIKeyYNGQNLPIKPVHPT-VEPNZUSMSA-N
XLogP5.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(8R)-10-(methoxymethyl)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane
CID 167269673
[(8R,9S,10S)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666532
[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669382
[(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209513
[(8R,9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651324
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669360
[(8S,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669361
[(8S,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669357
[(8R,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669358
[(8S,9R,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669359
[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669355
[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209504

Frequently Asked Questions

What is the IUPAC name of [(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 135213113) is [(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1cccc(-c2ccc(C3[C@@H](CO)N4CCCCN(S(=O)(=O)c5ccccc5C(F)(F)F)C[C@@H]34)cc2)c1.
What is the InChIKey of [(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is YNGQNLPIKPVHPT-VEPNZUSMSA-N. The full InChI is InChI=1S/C29H31F3N2O3S/c1-20-7-6-8-23(17-20)21-11-13-22(14-12-21)28-25-18-33(15-4-5-16-34(25)26(28)19-35)38(36,37)27-10-3-2-9-24(27)29(30,31)32/h2-3,6-14,17,25-26,28,35H,4-5,15-16,18-19H2,1H3/t25-,26+,28?/m0/s1.
What are the key properties of [(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 544.64 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,10S)-9-[4-(3-methylphenyl)phenyl]-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 135213113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).