(6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine

C24H17F9N4O — CID 144715341

IUPAC(6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine
SMILESCOc1cc(C(F)(F)F)ccc1-c1nc2c([nH]1)[C@H](C)C/C=C(c1ccc(C(F)(F)F)nc1)\N=C/2C(F)(F)F
InChIInChI=1S/C24H17F9N4O/c1-11-3-7-15(12-4-8-17(34-10-12)23(28,29)30)35-20(24(31,32)33)19-18(11)36-21(37-19)14-6-5-13(22(25,26)27)9-16(14)38-2/h4-11H,3H2,1-2H3,(H,36,37)/b15-7-,35-20+/t11-/m1/s1
InChIKeySXWKFUKFRGMLLQ-FIICZNSHSA-N
MW548.41 g/mol
LogP7.42
Rot. Bonds3

About (6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine

(6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine (PubChem CID 144715341) has the molecular formula C24H17F9N4O and a molecular weight of 548.41 g/mol. Its IUPAC name is (6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine.

Molecular Properties

Compound Name(6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine
PubChem CID144715341
Molecular FormulaC24H17F9N4O
Molecular Weight548.41 g/mol
Exact Mass548.13
IUPAC Name(6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine
SMILESCOc1cc(C(F)(F)F)ccc1-c1nc2c([nH]1)[C@H](C)C/C=C(c1ccc(C(F)(F)F)nc1)\N=C/2C(F)(F)F
InChIInChI=1S/C24H17F9N4O/c1-11-3-7-15(12-4-8-17(34-10-12)23(28,29)30)35-20(24(31,32)33)19-18(11)36-21(37-19)14-6-5-13(22(25,26)27)9-16(14)38-2/h4-11H,3H2,1-2H3,(H,36,37)/b15-7-,35-20+/t11-/m1/s1
InChIKeySXWKFUKFRGMLLQ-FIICZNSHSA-N
XLogP7.42
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.41
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine with MolForge

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Related Compounds

8-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purine
CID 90459267
5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyridine
CID 144704292
8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine
CID 123375989
5-[2-fluoro-4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]pyrazin-2-amine
CID 90313982
8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine;propan-2-imine
CID 144715312
3-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine
CID 46317325
[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrochloride
CID 168665249
5-[5-chloro-4-[2-methoxy-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1H-imidazol-2-yl]-2-fluoropyridine
CID 146407334
3-methoxy-6-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134627212
2-[[4-[5-chloro-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-6-(trifluoromethyl)pyridine
CID 135373585
2-[2-fluoro-4-(trifluoromethyl)phenyl]-4,5-bis(3-methoxyphenyl)-1H-imidazole
CID 141217433
4-[2-methoxy-5-(trifluoromethyl)phenyl]pyridin-2-amine
CID 66652889

Frequently Asked Questions

What is the IUPAC name of (6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine?
The IUPAC name of (6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine (CID 144715341) is (6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine.
What is the SMILES notation for (6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine?
The canonical SMILES for (6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine is COc1cc(C(F)(F)F)ccc1-c1nc2c([nH]1)[C@H](C)C/C=C(c1ccc(C(F)(F)F)nc1)\N=C/2C(F)(F)F.
What is the InChIKey of (6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine?
The InChIKey is SXWKFUKFRGMLLQ-FIICZNSHSA-N. The full InChI is InChI=1S/C24H17F9N4O/c1-11-3-7-15(12-4-8-17(34-10-12)23(28,29)30)35-20(24(31,32)33)19-18(11)36-21(37-19)14-6-5-13(22(25,26)27)9-16(14)38-2/h4-11H,3H2,1-2H3,(H,36,37)/b15-7-,35-20+/t11-/m1/s1.
What are the key properties of (6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine?
(6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine has a molecular weight of 548.41 g/mol, XLogP of 7.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,9R)-2-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-8,9-dihydro-1H-imidazo[4,5-c]azocine is sourced from PubChem (CID 144715341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).