1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one

C25H21F4N4O+ — CID 54561784

IUPAC1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CC[n+]1ccc(-n2cc(-c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C25H20F4N4O/c26-19-4-1-17(2-5-19)22-16-33(23-6-3-18(15-21(22)23)25(27,28)29)20-7-10-31(11-8-20)13-14-32-12-9-30-24(32)34/h1-8,10-11,15-16H,9,12-14H2/p+1
InChIKeyZRBFDEAKHLPORW-UHFFFAOYSA-O
MW469.46 g/mol
LogP4.77
Rot. Bonds5

About 1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one

1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one (PubChem CID 54561784) has the molecular formula C25H21F4N4O+ and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one
PubChem CID54561784
Molecular FormulaC25H21F4N4O+
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CC[n+]1ccc(-n2cc(-c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C25H20F4N4O/c26-19-4-1-17(2-5-19)22-16-33(23-6-3-18(15-21(22)23)25(27,28)29)20-7-10-31(11-8-20)13-14-32-12-9-30-24(32)34/h1-8,10-11,15-16H,9,12-14H2/p+1
InChIKeyZRBFDEAKHLPORW-UHFFFAOYSA-O
XLogP4.77
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[1-(4-fluorophenyl)-5-(2H-triazol-4-yl)indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]imidazolidin-2-one
CID 11081194
1-[2-[4-[1-(4-fluorophenyl)-5-(2-methyl-3H-pyrazol-1-yl)indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]imidazolidin-2-one
CID 18177244
1-[2-[4-[1-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]imidazolidin-2-one
CID 57290100
1-[2-[2-fluoro-5-(trifluoromethyl)anilino]ethyl]imidazolidin-2-one
CID 63037530
1-[2-[4-[1-(4-fluorophenyl)-5-(1-(111C)methyltriazol-4-yl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
CID 70682616
1-[2-[4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
CID 11827039
1-[2-[4-[5-(trifluoromethyl)indol-1-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
CID 139913120
1-[2-[4-[1-(4-fluorophenyl)-5-(1-methyltetrazol-5-yl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
CID 11038263
1-[2-[2-amino-4-(trifluoromethyl)phenoxy]ethyl]imidazolidin-2-one
CID 82008405
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
1-[2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]imidazolidin-2-one
CID 126810902
1-[2-(2,5-difluoroanilino)ethyl]imidazolidin-2-one
CID 28574585

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one (CID 54561784) is 1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one is O=C1NCCN1CC[n+]1ccc(-n2cc(-c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one?
The InChIKey is ZRBFDEAKHLPORW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20F4N4O/c26-19-4-1-17(2-5-19)22-16-33(23-6-3-18(15-21(22)23)25(27,28)29)20-7-10-31(11-8-20)13-14-32-12-9-30-24(32)34/h1-8,10-11,15-16H,9,12-14H2/p+1.
What are the key properties of 1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one?
1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one has a molecular weight of 469.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-(4-fluorophenyl)-5-(trifluoromethyl)indol-1-yl]pyridin-1-ium-1-yl]ethyl]imidazolidin-2-one is sourced from PubChem (CID 54561784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).