2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

C24H27F2N5O2 — CID 166971616

IUPAC2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESC=C(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1C[C@@](C)(CC)C(F)(F)C[C@@H]1OC
InChIInChI=1S/C24H27F2N5O2/c1-5-23(3)11-18(21(33-4)12-24(23,25)26)15(2)22-28-13-19(29-30-22)17-7-6-16(10-20(17)32)31-9-8-27-14-31/h6-10,13-14,18,21,32H,2,5,11-12H2,1,3-4H3/t18-,21+,23-/m1/s1
InChIKeyGYRVJUSZWVFRHN-RZFNWQHOSA-N
MW455.51 g/mol
LogP4.92
Rot. Bonds6

About 2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (PubChem CID 166971616) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
PubChem CID166971616
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESC=C(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1C[C@@](C)(CC)C(F)(F)C[C@@H]1OC
InChIInChI=1S/C24H27F2N5O2/c1-5-23(3)11-18(21(33-4)12-24(23,25)26)15(2)22-28-13-19(29-30-22)17-7-6-16(10-20(17)32)31-9-8-27-14-31/h6-10,13-14,18,21,32H,2,5,11-12H2,1,3-4H3/t18-,21+,23-/m1/s1
InChIKeyGYRVJUSZWVFRHN-RZFNWQHOSA-N
XLogP4.92
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (CID 166971616) is 2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is C=C(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@H]1C[C@@](C)(CC)C(F)(F)C[C@@H]1OC.
What is the InChIKey of 2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The InChIKey is GYRVJUSZWVFRHN-RZFNWQHOSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-5-23(3)11-18(21(33-4)12-24(23,25)26)15(2)22-28-13-19(29-30-22)17-7-6-16(10-20(17)32)31-9-8-27-14-31/h6-10,13-14,18,21,32H,2,5,11-12H2,1,3-4H3/t18-,21+,23-/m1/s1.
What are the key properties of 2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol has a molecular weight of 455.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 166971616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).