4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one

C25H29ClFN3O — CID 142917515

IUPAC4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one
SMILESCC1(c2ccc(Cl)cc2)N=C(CCCCN2CCC(c3ccc(F)cc3)CC2)NC1=O
InChIInChI=1S/C25H29ClFN3O/c1-25(20-7-9-21(26)10-8-20)24(31)28-23(29-25)4-2-3-15-30-16-13-19(14-17-30)18-5-11-22(27)12-6-18/h5-12,19H,2-4,13-17H2,1H3,(H,28,29,31)
InChIKeyYNBKQXGCAXRAFA-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.27
Rot. Bonds7

About 4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one

4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one (PubChem CID 142917515) has the molecular formula C25H29ClFN3O and a molecular weight of 441.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one
PubChem CID142917515
Molecular FormulaC25H29ClFN3O
Molecular Weight441.98 g/mol
Exact Mass441.20
IUPAC Name4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one
SMILESCC1(c2ccc(Cl)cc2)N=C(CCCCN2CCC(c3ccc(F)cc3)CC2)NC1=O
InChIInChI=1S/C25H29ClFN3O/c1-25(20-7-9-21(26)10-8-20)24(31)28-23(29-25)4-2-3-15-30-16-13-19(14-17-30)18-5-11-22(27)12-6-18/h5-12,19H,2-4,13-17H2,1H3,(H,28,29,31)
InChIKeyYNBKQXGCAXRAFA-UHFFFAOYSA-N
XLogP5.27
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-5,5-bis(4-chlorophenyl)-3-cyclohexylimidazol-4-one
CID 76332092
8-(3-Chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46982611
5,5-Bis(4-fluorophenyl)-2-methyl-3-(piperidin-4-ylmethyl)imidazol-4-one
CID 10387394
2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-methyl-1H-imidazol-5-one
CID 67762326
(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(2-methylpropylamino)propan-1-one
CID 70308835
(2S)-1-[4-[C-[(5R)-2-amino-5-methylcyclopenten-1-yl]-N-ethenylcarbonimidoyl]piperazin-1-yl]-2-(4-chloro-3-fluorophenyl)-3-(cyclopropylmethylamino)propan-1-one
CID 89299446
2-(4-Chloro-2-fluorophenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118480257
4-[2-Tert-butyl-4-(4-chlorophenyl)-5-(3-fluorophenyl)-4,5-dihydroimidazole-1-carbonyl]-1,3-diazinan-2-one
CID 118880898
4-[2-Tert-butyl-4-(4-chlorophenyl)-5-(3-fluorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
CID 122606265
(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 132175095
(2S)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 136462437
(2R)-2-(4-chloro-3-fluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-[4-[(5R)-5-methyl-2-(methylamino)cyclopentene-1-carboximidoyl]piperazin-1-yl]propan-1-one
CID 136462456

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one?
The IUPAC name of 4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one (CID 142917515) is 4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one is CC1(c2ccc(Cl)cc2)N=C(CCCCN2CCC(c3ccc(F)cc3)CC2)NC1=O.
What is the InChIKey of 4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one?
The InChIKey is YNBKQXGCAXRAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O/c1-25(20-7-9-21(26)10-8-20)24(31)28-23(29-25)4-2-3-15-30-16-13-19(14-17-30)18-5-11-22(27)12-6-18/h5-12,19H,2-4,13-17H2,1H3,(H,28,29,31).
What are the key properties of 4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one?
4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one has a molecular weight of 441.98 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-4-methyl-1H-imidazol-5-one is sourced from PubChem (CID 142917515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).