(Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane

C29H38F3N5O2S — CID 142929122

IUPAC(Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane
SMILESC/C=C\C(C)CC/C(=N\C)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1.CC
InChIInChI=1S/C27H32F3N5O2S.C2H6/c1-6-7-18(2)8-13-22(31-5)33-23-16-19(14-15-32-23)17-34-25(37)35(24(36)26(34,3)4)20-9-11-21(12-10-20)38-27(28,29)30;1-2/h6-7,9-12,14-16,18H,8,13,17H2,1-5H3,(H,31,32,33);1-2H3/b7-6-;
InChIKeyVRWQAEZNEWCING-NAFXZHHSSA-N
MW577.72 g/mol
LogP7.90
Rot. Bonds9

About (Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane

(Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane (PubChem CID 142929122) has the molecular formula C29H38F3N5O2S and a molecular weight of 577.72 g/mol. Its IUPAC name is (Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane.

Molecular Properties

Compound Name(Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane
PubChem CID142929122
Molecular FormulaC29H38F3N5O2S
Molecular Weight577.72 g/mol
Exact Mass577.27
IUPAC Name(Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane
SMILESC/C=C\C(C)CC/C(=N\C)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1.CC
InChIInChI=1S/C27H32F3N5O2S.C2H6/c1-6-7-18(2)8-13-22(31-5)33-23-16-19(14-15-32-23)17-34-25(37)35(24(36)26(34,3)4)20-9-11-21(12-10-20)38-27(28,29)30;1-2/h6-7,9-12,14-16,18H,8,13,17H2,1-5H3,(H,31,32,33);1-2H3/b7-6-;
InChIKeyVRWQAEZNEWCING-NAFXZHHSSA-N
XLogP7.90
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane?
The IUPAC name of (Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane (CID 142929122) is (Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane.
What is the SMILES notation for (Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane?
The canonical SMILES for (Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane is C/C=C\C(C)CC/C(=N\C)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1.CC.
What is the InChIKey of (Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane?
The InChIKey is VRWQAEZNEWCING-NAFXZHHSSA-N. The full InChI is InChI=1S/C27H32F3N5O2S.C2H6/c1-6-7-18(2)8-13-22(31-5)33-23-16-19(14-15-32-23)17-34-25(37)35(24(36)26(34,3)4)20-9-11-21(12-10-20)38-27(28,29)30;1-2/h6-7,9-12,14-16,18H,8,13,17H2,1-5H3,(H,31,32,33);1-2H3/b7-6-;.
What are the key properties of (Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane?
(Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane has a molecular weight of 577.72 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]-N',4-dimethylhept-5-enimidamide;ethane is sourced from PubChem (CID 142929122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).