[2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

C22H14F6N3O6S+ — CID 87565061

IUPAC[2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1C[N+](Cc2ccnc3ccccc23)(OC(=O)C(F)(F)F)C(=O)N1c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H14F6N3O6S/c23-21(24,25)19(33)37-31(11-13-9-10-29-17-4-2-1-3-16(13)17)12-18(32)30(20(31)34)14-5-7-15(8-6-14)38(35,36)22(26,27)28/h1-10H,11-12H2/q+1
InChIKeyMESCCQBAJXXLLT-UHFFFAOYSA-N
MW562.42 g/mol
LogP4.03
Rot. Bonds5

About [2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

[2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87565061) has the molecular formula C22H14F6N3O6S+ and a molecular weight of 562.42 g/mol. Its IUPAC name is [2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID87565061
Molecular FormulaC22H14F6N3O6S+
Molecular Weight562.42 g/mol
Exact Mass562.05
IUPAC Name[2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C1C[N+](Cc2ccnc3ccccc23)(OC(=O)C(F)(F)F)C(=O)N1c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H14F6N3O6S/c23-21(24,25)19(33)37-31(11-13-9-10-29-17-4-2-1-3-16(13)17)12-18(32)30(20(31)34)14-5-7-15(8-6-14)38(35,36)22(26,27)28/h1-10H,11-12H2/q+1
InChIKeyMESCCQBAJXXLLT-UHFFFAOYSA-N
XLogP4.03
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87565061) is [2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C1C[N+](Cc2ccnc3ccccc23)(OC(=O)C(F)(F)F)C(=O)N1c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is MESCCQBAJXXLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N3O6S/c23-21(24,25)19(33)37-31(11-13-9-10-29-17-4-2-1-3-16(13)17)12-18(32)30(20(31)34)14-5-7-15(8-6-14)38(35,36)22(26,27)28/h1-10H,11-12H2/q+1.
What are the key properties of [2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 562.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dioxo-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87565061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).