carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium

C58H83F4N6O9PdS2- — CID 158613440

IUPACcarbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium
SMILESCC(=O)Cc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(/C=C/C(F)F)CC2)NC3=O)c(C)c1.CC(=O)Cc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)F)CC2)NC3=O)c(C)c1.CO.[CH3-].[Pd]
InChIInChI=1S/C28H39F2N3O4S.C28H37F2N3O4S.CH4O.CH3.Pd/c2*1-19-17-22(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;1-2;;/h5,7,17,21,24-25H,3-4,6,8-16,18H2,1-2H3,(H,31,32,35);5-7,10,17,21,24-25H,3-4,8-9,11-16,18H2,1-2H3,(H,31,32,35);2H,1H3;1H3;/q;;;-1;/b;10-6+;;;
InChIKeyAOXDUFZHCPPSIM-IIYYPKIHSA-N
MW1254.88 g/mol
LogP8.26
Rot. Bonds19

About carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium

carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium (PubChem CID 158613440) has the molecular formula C58H83F4N6O9PdS2- and a molecular weight of 1254.88 g/mol. Its IUPAC name is carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium.

Molecular Properties

Compound Namecarbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium
PubChem CID158613440
Molecular FormulaC58H83F4N6O9PdS2-
Molecular Weight1254.88 g/mol
Exact Mass1253.46
IUPAC Namecarbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium
SMILESCC(=O)Cc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(/C=C/C(F)F)CC2)NC3=O)c(C)c1.CC(=O)Cc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)F)CC2)NC3=O)c(C)c1.CO.[CH3-].[Pd]
InChIInChI=1S/C28H39F2N3O4S.C28H37F2N3O4S.CH4O.CH3.Pd/c2*1-19-17-22(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;1-2;;/h5,7,17,21,24-25H,3-4,6,8-16,18H2,1-2H3,(H,31,32,35);5-7,10,17,21,24-25H,3-4,8-9,11-16,18H2,1-2H3,(H,31,32,35);2H,1H3;1H3;/q;;;-1;/b;10-6+;;;
InChIKeyAOXDUFZHCPPSIM-IIYYPKIHSA-N
XLogP8.26
TPSA212.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.88
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium?
The IUPAC name of carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium (CID 158613440) is carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium.
What is the SMILES notation for carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium?
The canonical SMILES for carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium is CC(=O)Cc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(/C=C/C(F)F)CC2)NC3=O)c(C)c1.CC(=O)Cc1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)F)CC2)NC3=O)c(C)c1.CO.[CH3-].[Pd].
What is the InChIKey of carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium?
The InChIKey is AOXDUFZHCPPSIM-IIYYPKIHSA-N. The full InChI is InChI=1S/C28H39F2N3O4S.C28H37F2N3O4S.CH4O.CH3.Pd/c2*1-19-17-22(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;1-2;;/h5,7,17,21,24-25H,3-4,6,8-16,18H2,1-2H3,(H,31,32,35);5-7,10,17,21,24-25H,3-4,8-9,11-16,18H2,1-2H3,(H,31,32,35);2H,1H3;1H3;/q;;;-1;/b;10-6+;;;.
What are the key properties of carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium?
carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium has a molecular weight of 1254.88 g/mol, XLogP of 8.26, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;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-(3,3-difluoropropyl)cyclohexyl]-8-[2-[2-methyl-4-(2-oxopropyl)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;methanol;palladium is sourced from PubChem (CID 158613440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).