(5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one

C21H18FN3O2 — CID 46904786

IUPAC(5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one
SMILESCOc1cccc(-c2n[nH]nc2C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H18FN3O2/c1-27-19-4-2-3-14(12-19)20-21(24-25-23-20)16-9-15(10-18(26)11-16)13-5-7-17(22)8-6-13/h2-8,11-12,15H,9-10H2,1H3,(H,23,24,25)/t15-/m1/s1
InChIKeyHUEZZIFSPTTZPW-OAHLLOKOSA-N
MW363.39 g/mol
LogP4.15
Rot. Bonds4

About (5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one

(5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one (PubChem CID 46904786) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is (5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one
PubChem CID46904786
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name(5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one
SMILESCOc1cccc(-c2n[nH]nc2C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H18FN3O2/c1-27-19-4-2-3-14(12-19)20-21(24-25-23-20)16-9-15(10-18(26)11-16)13-5-7-17(22)8-6-13/h2-8,11-12,15H,9-10H2,1H3,(H,23,24,25)/t15-/m1/s1
InChIKeyHUEZZIFSPTTZPW-OAHLLOKOSA-N
XLogP4.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one?
The IUPAC name of (5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one (CID 46904786) is (5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one is COc1cccc(-c2n[nH]nc2C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one?
The InChIKey is HUEZZIFSPTTZPW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-27-19-4-2-3-14(12-19)20-21(24-25-23-20)16-9-15(10-18(26)11-16)13-5-7-17(22)8-6-13/h2-8,11-12,15H,9-10H2,1H3,(H,23,24,25)/t15-/m1/s1.
What are the key properties of (5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one?
(5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one has a molecular weight of 363.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-fluorophenyl)-3-[5-(3-methoxyphenyl)-2H-triazol-4-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 46904786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).