2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C23H30F3N3O3S — CID 66815926

IUPAC2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)CCCc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C23H30F3N3O3S/c24-23(25,26)19-10-4-6-17(16-19)7-5-15-33(31,32)29-13-11-22(12-14-29)21(30)27-20(28-22)18-8-2-1-3-9-18/h4,6,10,16,18H,1-3,5,7-9,11-15H2,(H,27,28,30)
InChIKeyCOLFUKZLVCXCPD-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.91
Rot. Bonds6

About 2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815926) has the molecular formula C23H30F3N3O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66815926
Molecular FormulaC23H30F3N3O3S
Molecular Weight485.57 g/mol
Exact Mass485.20
IUPAC Name2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)CCCc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C23H30F3N3O3S/c24-23(25,26)19-10-4-6-17(16-19)7-5-15-33(31,32)29-13-11-22(12-14-29)21(30)27-20(28-22)18-8-2-1-3-9-18/h4,6,10,16,18H,1-3,5,7-9,11-15H2,(H,27,28,30)
InChIKeyCOLFUKZLVCXCPD-UHFFFAOYSA-N
XLogP3.91
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815926) is 2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)CCCc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is COLFUKZLVCXCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O3S/c24-23(25,26)19-10-4-6-17(16-19)7-5-15-33(31,32)29-13-11-22(12-14-29)21(30)27-20(28-22)18-8-2-1-3-9-18/h4,6,10,16,18H,1-3,5,7-9,11-15H2,(H,27,28,30).
What are the key properties of 2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 485.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-[3-[3-(trifluoromethyl)phenyl]propylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).