3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one

C23H20ClF4NO2 — CID 67375044

IUPAC3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C23H20ClF4NO2/c1-12-2-3-13(14-4-5-17(24)18(25)11-14)10-16(12)19-20(30)22(29-21(19)31)8-6-15(7-9-22)23(26,27)28/h2-5,10-11,15,30H,6-9H2,1H3,(H,29,31)
InChIKeyTZPOKOHORLSGEU-UHFFFAOYSA-N
MW453.86 g/mol
LogP6.34
Rot. Bonds2

About 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one

3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 67375044) has the molecular formula C23H20ClF4NO2 and a molecular weight of 453.86 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID67375044
Molecular FormulaC23H20ClF4NO2
Molecular Weight453.86 g/mol
Exact Mass453.11
IUPAC Name3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C23H20ClF4NO2/c1-12-2-3-13(14-4-5-17(24)18(25)11-14)10-16(12)19-20(30)22(29-21(19)31)8-6-15(7-9-22)23(26,27)28/h2-5,10-11,15,30H,6-9H2,1H3,(H,29,31)
InChIKeyTZPOKOHORLSGEU-UHFFFAOYSA-N
XLogP6.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.86
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 67375044) is 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is Cc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O.
What is the InChIKey of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is TZPOKOHORLSGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4NO2/c1-12-2-3-13(14-4-5-17(24)18(25)11-14)10-16(12)19-20(30)22(29-21(19)31)8-6-15(7-9-22)23(26,27)28/h2-5,10-11,15,30H,6-9H2,1H3,(H,29,31).
What are the key properties of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 453.86 g/mol, XLogP of 6.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67375044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).