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

C23H21ClF3NO2 — CID 67373680

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C23H21ClF3NO2/c1-13-2-3-15(14-4-6-17(24)7-5-14)12-18(13)19-20(29)22(28-21(19)30)10-8-16(9-11-22)23(25,26)27/h2-7,12,16,29H,8-11H2,1H3,(H,28,30)
InChIKeyAVWHXEGGMYSKIH-UHFFFAOYSA-N
MW435.87 g/mol
LogP6.21
Rot. Bonds2

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

3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 67373680) has the molecular formula C23H21ClF3NO2 and a molecular weight of 435.87 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID67373680
Molecular FormulaC23H21ClF3NO2
Molecular Weight435.87 g/mol
Exact Mass435.12
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C23H21ClF3NO2/c1-13-2-3-15(14-4-6-17(24)7-5-14)12-18(13)19-20(29)22(28-21(19)30)10-8-16(9-11-22)23(25,26)27/h2-7,12,16,29H,8-11H2,1H3,(H,28,30)
InChIKeyAVWHXEGGMYSKIH-UHFFFAOYSA-N
XLogP6.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.87
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 67373680) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is Cc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is AVWHXEGGMYSKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO2/c1-13-2-3-15(14-4-6-17(24)7-5-14)12-18(13)19-20(29)22(28-21(19)30)10-8-16(9-11-22)23(25,26)27/h2-7,12,16,29H,8-11H2,1H3,(H,28,30).
What are the key properties of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 435.87 g/mol, XLogP of 6.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67373680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).