4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one

C26H25F3N6O — CID 51036333

IUPAC4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
SMILESCn1cc(-c2cc(-c3ccc(N)cc3)ccn2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H25F3N6O/c1-33-16-24(22-14-18(8-9-32-22)17-2-4-19(30)5-3-17)35(25(33)36)20-6-7-23(21(15-20)26(27,28)29)34-12-10-31-11-13-34/h2-9,14-16,31H,10-13,30H2,1H3
InChIKeyMJSBITUWDXCWQK-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.92
Rot. Bonds4

About 4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one

4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one (PubChem CID 51036333) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
PubChem CID51036333
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
SMILESCn1cc(-c2cc(-c3ccc(N)cc3)ccn2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H25F3N6O/c1-33-16-24(22-14-18(8-9-32-22)17-2-4-19(30)5-3-17)35(25(33)36)20-6-7-23(21(15-20)26(27,28)29)34-12-10-31-11-13-34/h2-9,14-16,31H,10-13,30H2,1H3
InChIKeyMJSBITUWDXCWQK-UHFFFAOYSA-N
XLogP3.92
TPSA81.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
CID 51036135
1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one
CID 87251576
N-[5-[2-[1-methyl-2-oxo-3-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]imidazol-4-yl]-4-pyridinyl]-2-pyridinyl]methanesulfonamide
CID 149095359
1-methyl-4-[4-(6-methyl-7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]imidazol-2-one
CID 146989543
5-[5-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]-2-(4-methylpiperazin-1-yl)benzonitrile
CID 51037166
2-[4-[5-[4-[4-amino-3-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile
CID 51037576
4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride
CID 71539599
3-[4-[5-[4-[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-2-oxoimidazol-1-yl]phenyl]-2-methylpropanenitrile
CID 123961677
2-(6-methylsulfonyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 71479386
but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one
CID 66870065
9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 71572352
but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 66870126

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one?
The IUPAC name of 4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one (CID 51036333) is 4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one is Cn1cc(-c2cc(-c3ccc(N)cc3)ccn2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one?
The InChIKey is MJSBITUWDXCWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-33-16-24(22-14-18(8-9-32-22)17-2-4-19(30)5-3-17)35(25(33)36)20-6-7-23(21(15-20)26(27,28)29)34-12-10-31-11-13-34/h2-9,14-16,31H,10-13,30H2,1H3.
What are the key properties of 4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one?
4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one has a molecular weight of 494.52 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenyl)-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one is sourced from PubChem (CID 51036333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).