5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C24H25FN4O2 — CID 90194890

IUPAC5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)n3cc(-c4ccc(F)cn4)nn3)CC2=O)c(C)c1
InChIInChI=1S/C24H25FN4O2/c1-13-7-14(2)23(15(3)8-13)24-21(30)9-17(10-22(24)31)16(4)29-12-20(27-28-29)19-6-5-18(25)11-26-19/h5-8,11-12,16-17,30H,9-10H2,1-4H3
InChIKeyIIDVICWMQNHJLJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.91
Rot. Bonds4

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

5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 90194890) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID90194890
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)n3cc(-c4ccc(F)cn4)nn3)CC2=O)c(C)c1
InChIInChI=1S/C24H25FN4O2/c1-13-7-14(2)23(15(3)8-13)24-21(30)9-17(10-22(24)31)16(4)29-12-20(27-28-29)19-6-5-18(25)11-26-19/h5-8,11-12,16-17,30H,9-10H2,1-4H3
InChIKeyIIDVICWMQNHJLJ-UHFFFAOYSA-N
XLogP4.91
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 90194890) is 5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is Cc1cc(C)c(C2=C(O)CC(C(C)n3cc(-c4ccc(F)cn4)nn3)CC2=O)c(C)c1.
What is the InChIKey of 5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is IIDVICWMQNHJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-13-7-14(2)23(15(3)8-13)24-21(30)9-17(10-22(24)31)16(4)29-12-20(27-28-29)19-6-5-18(25)11-26-19/h5-8,11-12,16-17,30H,9-10H2,1-4H3.
What are the key properties of 5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 420.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(5-fluoro-2-pyridinyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 90194890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).