[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C24H28F4N2O — CID 54666739

IUPAC[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12
InChIInChI=1S/C24H28F4N2O/c25-20-5-3-4-19(14-20)17-6-8-18(9-7-17)23-21-15-29(13-10-24(26,27)28)11-1-2-12-30(21)22(23)16-31/h3-9,14,21-23,31H,1-2,10-13,15-16H2/t21-,22+,23-/m0/s1
InChIKeyUUQMKBIMCFDWCV-ZRBLBEILSA-N
MW436.49 g/mol
LogP4.67
Rot. Bonds5

About [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54666739) has the molecular formula C24H28F4N2O and a molecular weight of 436.49 g/mol. Its IUPAC name is [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54666739
Molecular FormulaC24H28F4N2O
Molecular Weight436.49 g/mol
Exact Mass436.21
IUPAC Name[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12
InChIInChI=1S/C24H28F4N2O/c25-20-5-3-4-19(14-20)17-6-8-18(9-7-17)23-21-15-29(13-10-24(26,27)28)11-1-2-12-30(21)22(23)16-31/h3-9,14,21-23,31H,1-2,10-13,15-16H2/t21-,22+,23-/m0/s1
InChIKeyUUQMKBIMCFDWCV-ZRBLBEILSA-N
XLogP4.67
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54668988
[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667948
4-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667224
4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667223
4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667227
cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669472
cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666808
[(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669419
[(8R,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669412
[(8R,9R,10R)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666898
[(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,10R)-9-[4-(3-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667261

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54666739) is [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is OC[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12.
What is the InChIKey of [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is UUQMKBIMCFDWCV-ZRBLBEILSA-N. The full InChI is InChI=1S/C24H28F4N2O/c25-20-5-3-4-19(14-20)17-6-8-18(9-7-17)23-21-15-29(13-10-24(26,27)28)11-1-2-12-30(21)22(23)16-31/h3-9,14,21-23,31H,1-2,10-13,15-16H2/t21-,22+,23-/m0/s1.
What are the key properties of [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 436.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54666739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).