1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine

C66H63F3N11O5+ — CID 118239117

IUPAC1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine
SMILESCCC(c1ccccc1)N1CCN(c2ccc(-c3cn[nH]c3)c(OC)c2)C1=O.COc1cc(-n2cc[n+](Cc3ccccc3C(F)(F)F)c2)ccc1-c1ccncc1.COc1cc(N2CCN(Cc3ccncc3)C2=O)ccc1-c1ccncc1
InChIInChI=1S/C23H19F3N3O.C22H24N4O2.C21H20N4O2/c1-30-22-14-19(6-7-20(22)17-8-10-27-11-9-17)29-13-12-28(16-29)15-18-4-2-3-5-21(18)23(24,25)26;1-3-20(16-7-5-4-6-8-16)26-12-11-25(22(26)27)18-9-10-19(21(13-18)28-2)17-14-23-24-15-17;1-27-20-14-18(2-3-19(20)17-6-10-23-11-7-17)25-13-12-24(21(25)26)15-16-4-8-22-9-5-16/h2-14,16H,15H2,1H3;4-10,13-15,20H,3,11-12H2,1-2H3,(H,23,24);2-11,14H,12-13,15H2,1H3/q+1;;
InChIKeyCSAHNOMRKLMDAB-UHFFFAOYSA-N
MW1147.30 g/mol
LogP12.98
Rot. Bonds16

About 1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine

1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine (PubChem CID 118239117) has the molecular formula C66H63F3N11O5+ and a molecular weight of 1147.30 g/mol. Its IUPAC name is 1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine
PubChem CID118239117
Molecular FormulaC66H63F3N11O5+
Molecular Weight1147.30 g/mol
Exact Mass1146.50
IUPAC Name1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine
SMILESCCC(c1ccccc1)N1CCN(c2ccc(-c3cn[nH]c3)c(OC)c2)C1=O.COc1cc(-n2cc[n+](Cc3ccccc3C(F)(F)F)c2)ccc1-c1ccncc1.COc1cc(N2CCN(Cc3ccncc3)C2=O)ccc1-c1ccncc1
InChIInChI=1S/C23H19F3N3O.C22H24N4O2.C21H20N4O2/c1-30-22-14-19(6-7-20(22)17-8-10-27-11-9-17)29-13-12-28(16-29)15-18-4-2-3-5-21(18)23(24,25)26;1-3-20(16-7-5-4-6-8-16)26-12-11-25(22(26)27)18-9-10-19(21(13-18)28-2)17-14-23-24-15-17;1-27-20-14-18(2-3-19(20)17-6-10-23-11-7-17)25-13-12-24(21(25)26)15-16-4-8-22-9-5-16/h2-14,16H,15H2,1H3;4-10,13-15,20H,3,11-12H2,1-2H3,(H,23,24);2-11,14H,12-13,15H2,1H3/q+1;;
InChIKeyCSAHNOMRKLMDAB-UHFFFAOYSA-N
XLogP12.98
TPSA150.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.30
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine?
The IUPAC name of 1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine (CID 118239117) is 1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine.
What is the SMILES notation for 1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine?
The canonical SMILES for 1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine is CCC(c1ccccc1)N1CCN(c2ccc(-c3cn[nH]c3)c(OC)c2)C1=O.COc1cc(-n2cc[n+](Cc3ccccc3C(F)(F)F)c2)ccc1-c1ccncc1.COc1cc(N2CCN(Cc3ccncc3)C2=O)ccc1-c1ccncc1.
What is the InChIKey of 1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine?
The InChIKey is CSAHNOMRKLMDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N3O.C22H24N4O2.C21H20N4O2/c1-30-22-14-19(6-7-20(22)17-8-10-27-11-9-17)29-13-12-28(16-29)15-18-4-2-3-5-21(18)23(24,25)26;1-3-20(16-7-5-4-6-8-16)26-12-11-25(22(26)27)18-9-10-19(21(13-18)28-2)17-14-23-24-15-17;1-27-20-14-18(2-3-19(20)17-6-10-23-11-7-17)25-13-12-24(21(25)26)15-16-4-8-22-9-5-16/h2-14,16H,15H2,1H3;4-10,13-15,20H,3,11-12H2,1-2H3,(H,23,24);2-11,14H,12-13,15H2,1H3/q+1;;.
What are the key properties of 1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine?
1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine has a molecular weight of 1147.30 g/mol, XLogP of 12.98, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine is sourced from PubChem (CID 118239117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).