4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C25H26F3N3O9S — CID 20620401

IUPAC4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C1CN(c2ccc(OC(F)(F)F)cc2)C(=O)N1CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIInChI=1S/C25H26F3N3O9S/c26-25(27,28)40-19-4-2-17(3-5-19)31-16-21(32)30(23(31)34)12-1-13-39-18-6-8-20(9-7-18)41(36,37)24(22(33)29-35)10-14-38-15-11-24/h2-9,35H,1,10-16H2,(H,29,33)
InChIKeyITGPSZRLGCSPJM-UHFFFAOYSA-N
MW601.56 g/mol
LogP2.65
Rot. Bonds10

About 4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620401) has the molecular formula C25H26F3N3O9S and a molecular weight of 601.56 g/mol. Its IUPAC name is 4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID20620401
Molecular FormulaC25H26F3N3O9S
Molecular Weight601.56 g/mol
Exact Mass601.13
IUPAC Name4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C1CN(c2ccc(OC(F)(F)F)cc2)C(=O)N1CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIInChI=1S/C25H26F3N3O9S/c26-25(27,28)40-19-4-2-17(3-5-19)31-16-21(32)30(23(31)34)12-1-13-39-18-6-8-20(9-7-18)41(36,37)24(22(33)29-35)10-14-38-15-11-24/h2-9,35H,1,10-16H2,(H,29,33)
InChIKeyITGPSZRLGCSPJM-UHFFFAOYSA-N
XLogP2.65
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620401) is 4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C1CN(c2ccc(OC(F)(F)F)cc2)C(=O)N1CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1.
What is the InChIKey of 4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is ITGPSZRLGCSPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O9S/c26-25(27,28)40-19-4-2-17(3-5-19)31-16-21(32)30(23(31)34)12-1-13-39-18-6-8-20(9-7-18)41(36,37)24(22(33)29-35)10-14-38-15-11-24/h2-9,35H,1,10-16H2,(H,29,33).
What are the key properties of 4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 601.56 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2,5-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).