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

C24H29F3N2O — CID 54668098

IUPAC[(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@H](c2ccc(-c3ccccc3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN12
InChIInChI=1S/C24H29F3N2O/c25-24(26,27)12-15-28-13-4-5-14-29-21(16-28)23(22(29)17-30)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-3,6-11,21-23,30H,4-5,12-17H2/t21-,22-,23-/m1/s1
InChIKeyCPGJSWPJIQFYIV-DNVJHFABSA-N
MW418.50 g/mol
LogP4.53
Rot. Bonds5

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

[(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54668098) has the molecular formula C24H29F3N2O and a molecular weight of 418.50 g/mol. Its IUPAC name is [(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54668098
Molecular FormulaC24H29F3N2O
Molecular Weight418.50 g/mol
Exact Mass418.22
IUPAC Name[(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@H](c2ccc(-c3ccccc3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN12
InChIInChI=1S/C24H29F3N2O/c25-24(26,27)12-15-28-13-4-5-14-29-21(16-28)23(22(29)17-30)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-3,6-11,21-23,30H,4-5,12-17H2/t21-,22-,23-/m1/s1
InChIKeyCPGJSWPJIQFYIV-DNVJHFABSA-N
XLogP4.53
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54668098) is [(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is OC[C@@H]1[C@H](c2ccc(-c3ccccc3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN12.
What is the InChIKey of [(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is CPGJSWPJIQFYIV-DNVJHFABSA-N. The full InChI is InChI=1S/C24H29F3N2O/c25-24(26,27)12-15-28-13-4-5-14-29-21(16-28)23(22(29)17-30)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-3,6-11,21-23,30H,4-5,12-17H2/t21-,22-,23-/m1/s1.
What are the key properties of [(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 418.50 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54668098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).