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

C25H26F3N3O8S — CID 142895678

IUPAC4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2ccc(OCCCN3C(=O)CN(c4cccc(OC(F)(F)F)c4)C3=O)cc2)CCOCC1
InChIInChI=1S/C25H26F3N3O8S/c26-25(27,28)39-19-4-1-3-17(15-19)31-16-21(32)30(23(31)34)11-2-12-38-18-5-7-20(8-6-18)40(35,36)24(22(29)33)9-13-37-14-10-24/h1,3-8,15H,2,9-14,16H2,(H2,29,33)
InChIKeyJVJIGBXUVFJMLY-UHFFFAOYSA-N
MW585.56 g/mol
LogP2.63
Rot. Bonds10

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

4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 142895678) has the molecular formula C25H26F3N3O8S and a molecular weight of 585.56 g/mol. Its IUPAC name is 4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide
PubChem CID142895678
Molecular FormulaC25H26F3N3O8S
Molecular Weight585.56 g/mol
Exact Mass585.14
IUPAC Name4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2ccc(OCCCN3C(=O)CN(c4cccc(OC(F)(F)F)c4)C3=O)cc2)CCOCC1
InChIInChI=1S/C25H26F3N3O8S/c26-25(27,28)39-19-4-1-3-17(15-19)31-16-21(32)30(23(31)34)11-2-12-38-18-5-7-20(8-6-18)40(35,36)24(22(29)33)9-13-37-14-10-24/h1,3-8,15H,2,9-14,16H2,(H2,29,33)
InChIKeyJVJIGBXUVFJMLY-UHFFFAOYSA-N
XLogP2.63
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of 4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide (CID 142895678) is 4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide is NC(=O)C1(S(=O)(=O)c2ccc(OCCCN3C(=O)CN(c4cccc(OC(F)(F)F)c4)C3=O)cc2)CCOCC1.
What is the InChIKey of 4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is JVJIGBXUVFJMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O8S/c26-25(27,28)39-19-4-1-3-17(15-19)31-16-21(32)30(23(31)34)11-2-12-38-18-5-7-20(8-6-18)40(35,36)24(22(29)33)9-13-37-14-10-24/h1,3-8,15H,2,9-14,16H2,(H2,29,33).
What are the key properties of 4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide?
4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 585.56 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2,5-dioxo-3-[3-(trifluoromethoxy)phenyl]imidazolidin-1-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 142895678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).