2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C28H37F2N3O4S — CID 157099806

IUPAC2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(=O)Cc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(/C=C/C(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C28H37F2N3O4S/c1-19-17-22(18-20(2)34)5-7-23(19)11-16-38(36,37)33-14-12-28(13-15-33)27(35)31-26(32-28)24-8-3-21(4-9-24)6-10-25(29)30/h5-7,10,17,21,24-25H,3-4,8-9,11-16,18H2,1-2H3,(H,31,32,35)/b10-6+
InChIKeyOAKYHYPXLKVNQL-UXBLZVDNSA-N
MW549.68 g/mol
LogP3.99
Rot. Bonds9

About 2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 157099806) has the molecular formula C28H37F2N3O4S and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID157099806
Molecular FormulaC28H37F2N3O4S
Molecular Weight549.68 g/mol
Exact Mass549.25
IUPAC Name2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(=O)Cc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(/C=C/C(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C28H37F2N3O4S/c1-19-17-22(18-20(2)34)5-7-23(19)11-16-38(36,37)33-14-12-28(13-15-33)27(35)31-26(32-28)24-8-3-21(4-9-24)6-10-25(29)30/h5-7,10,17,21,24-25H,3-4,8-9,11-16,18H2,1-2H3,(H,31,32,35)/b10-6+
InChIKeyOAKYHYPXLKVNQL-UXBLZVDNSA-N
XLogP3.99
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 157099806) is 2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC(=O)Cc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(/C=C/C(F)F)CC2)NC3=O)c(C)c1.
What is the InChIKey of 2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is OAKYHYPXLKVNQL-UXBLZVDNSA-N. The full InChI is InChI=1S/C28H37F2N3O4S/c1-19-17-22(18-20(2)34)5-7-23(19)11-16-38(36,37)33-14-12-28(13-15-33)27(35)31-26(32-28)24-8-3-21(4-9-24)6-10-25(29)30/h5-7,10,17,21,24-25H,3-4,8-9,11-16,18H2,1-2H3,(H,31,32,35)/b10-6+.
What are the key properties of 2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 549.68 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3,3-difluoroprop-1-enyl]cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 157099806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).