5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C24H23F2N3O2 — CID 90194894

IUPAC5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(Cn3cc(-c4cc(F)cc(F)c4)nn3)CC2=O)c(C)c1
InChIInChI=1S/C24H23F2N3O2/c1-13-4-14(2)23(15(3)5-13)24-21(30)6-16(7-22(24)31)11-29-12-20(27-28-29)17-8-18(25)10-19(26)9-17/h4-5,8-10,12,16,30H,6-7,11H2,1-3H3
InChIKeyATKPGYSIDKPEET-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.10
Rot. Bonds4

About 5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 90194894) has the molecular formula C24H23F2N3O2 and a molecular weight of 423.46 g/mol. Its IUPAC name is 5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID90194894
Molecular FormulaC24H23F2N3O2
Molecular Weight423.46 g/mol
Exact Mass423.18
IUPAC Name5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(Cn3cc(-c4cc(F)cc(F)c4)nn3)CC2=O)c(C)c1
InChIInChI=1S/C24H23F2N3O2/c1-13-4-14(2)23(15(3)5-13)24-21(30)6-16(7-22(24)31)11-29-12-20(27-28-29)17-8-18(25)10-19(26)9-17/h4-5,8-10,12,16,30H,6-7,11H2,1-3H3
InChIKeyATKPGYSIDKPEET-UHFFFAOYSA-N
XLogP5.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 90194894) is 5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is Cc1cc(C)c(C2=C(O)CC(Cn3cc(-c4cc(F)cc(F)c4)nn3)CC2=O)c(C)c1.
What is the InChIKey of 5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is ATKPGYSIDKPEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2/c1-13-4-14(2)23(15(3)5-13)24-21(30)6-16(7-22(24)31)11-29-12-20(27-28-29)17-8-18(25)10-19(26)9-17/h4-5,8-10,12,16,30H,6-7,11H2,1-3H3.
What are the key properties of 5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 423.46 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,5-difluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 90194894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).