[(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol

C36H30F4N2O — CID 162408839

IUPAC[(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol
SMILESOC[C@H]1[C@H]2CCc3nn(-c4ccc(-c5ccc(F)cc5)cc4)c(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3CC[C@@H]12
InChIInChI=1S/C36H30F4N2O/c37-28-13-7-24(8-14-28)25-9-15-29(16-10-25)42-35(32-18-17-30-31(33(30)21-43)19-20-34(32)41-42)26-3-1-22(2-4-26)23-5-11-27(12-6-23)36(38,39)40/h1-16,30-31,33,43H,17-21H2/t30-,31+,33-/m1/s1
InChIKeyKHNFJXDTDURCMT-IALKSABESA-N
MW582.64 g/mol
LogP8.76
Rot. Bonds5

About [(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol

[(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol (PubChem CID 162408839) has the molecular formula C36H30F4N2O and a molecular weight of 582.64 g/mol. Its IUPAC name is [(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol.

Molecular Properties

Compound Name[(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol
PubChem CID162408839
Molecular FormulaC36H30F4N2O
Molecular Weight582.64 g/mol
Exact Mass582.23
IUPAC Name[(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol
SMILESOC[C@H]1[C@H]2CCc3nn(-c4ccc(-c5ccc(F)cc5)cc4)c(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3CC[C@@H]12
InChIInChI=1S/C36H30F4N2O/c37-28-13-7-24(8-14-28)25-9-15-29(16-10-25)42-35(32-18-17-30-31(33(30)21-43)19-20-34(32)41-42)26-3-1-22(2-4-26)23-5-11-27(12-6-23)36(38,39)40/h1-16,30-31,33,43H,17-21H2/t30-,31+,33-/m1/s1
InChIKeyKHNFJXDTDURCMT-IALKSABESA-N
XLogP8.76
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol with MolForge

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Related Compounds

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N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
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5-fluoro-3-piperidin-4-yl-1-[4-(trifluoromethyl)phenyl]indazole;hydrochloride
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1-(4-fluorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 162534609
2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
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3-(4-fluorophenyl)-2-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydroindazole
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5-amino-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22309951
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CID 65348458
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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol?
The IUPAC name of [(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol (CID 162408839) is [(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol.
What is the SMILES notation for [(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol?
The canonical SMILES for [(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol is OC[C@H]1[C@H]2CCc3nn(-c4ccc(-c5ccc(F)cc5)cc4)c(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3CC[C@@H]12.
What is the InChIKey of [(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol?
The InChIKey is KHNFJXDTDURCMT-IALKSABESA-N. The full InChI is InChI=1S/C36H30F4N2O/c37-28-13-7-24(8-14-28)25-9-15-29(16-10-25)42-35(32-18-17-30-31(33(30)21-43)19-20-34(32)41-42)26-3-1-22(2-4-26)23-5-11-27(12-6-23)36(38,39)40/h1-16,30-31,33,43H,17-21H2/t30-,31+,33-/m1/s1.
What are the key properties of [(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol?
[(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol has a molecular weight of 582.64 g/mol, XLogP of 8.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S)-11-[4-(4-fluorophenyl)phenyl]-12-[4-[4-(trifluoromethyl)phenyl]phenyl]-10,11-diazatricyclo[7.3.0.04,6]dodeca-1(12),9-dien-5-yl]methanol is sourced from PubChem (CID 162408839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).