[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone

C30H37FN4O2 — CID 123617844

IUPAC[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone
SMILESCC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCCC(N2CCC(C)(O)CC2)CC1
InChIInChI=1S/C30H37FN4O2/c1-22(26-7-3-4-8-27(26)23-9-11-24(31)12-10-23)35-21-32-20-28(35)29(36)34-16-5-6-25(13-17-34)33-18-14-30(2,37)15-19-33/h3-4,7-12,20-22,25,37H,5-6,13-19H2,1-2H3
InChIKeyHPYHMAGZILBPFZ-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.14
Rot. Bonds5

About [3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone

[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone (PubChem CID 123617844) has the molecular formula C30H37FN4O2 and a molecular weight of 504.65 g/mol. Its IUPAC name is [3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone
PubChem CID123617844
Molecular FormulaC30H37FN4O2
Molecular Weight504.65 g/mol
Exact Mass504.29
IUPAC Name[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone
SMILESCC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCCC(N2CCC(C)(O)CC2)CC1
InChIInChI=1S/C30H37FN4O2/c1-22(26-7-3-4-8-27(26)23-9-11-24(31)12-10-23)35-21-32-20-28(35)29(36)34-16-5-6-25(13-17-34)33-18-14-30(2,37)15-19-33/h3-4,7-12,20-22,25,37H,5-6,13-19H2,1-2H3
InChIKeyHPYHMAGZILBPFZ-UHFFFAOYSA-N
XLogP5.14
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-fluoro-3-hydroxypiperidin-1-yl)piperidin-1-yl]-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
CID 86343757
(4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
CID 121290200
tert-butyl 6-[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 123403365
[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone
CID 144754830
(4-cyclohexylpiperazin-1-yl)-[3-(4-fluorophenyl)imidazol-4-yl]methanone
CID 146127877
4,7-dimethylnonan-4-ol;ethane;ethene;[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-(4-methylazepan-1-yl)methanone
CID 144754829
tert-butyl 4-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine-1-carboxylate;1-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methyl]piperazine;methane
CID 162126740
[(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone
CID 158303428
[2-(4-fluorophenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 134955966
[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]-[4-[2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-6-yl)ethyl]piperidin-1-yl]methanone
CID 123992614
(1-cyclobutylpyrrol-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406232
6-[1-[1-[2-(4-fluorophenyl)phenyl]ethyl]-4,5-dihydroazepine-2-carbonyl]-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
CID 123296745

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone?
The IUPAC name of [3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone (CID 123617844) is [3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone.
What is the SMILES notation for [3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone?
The canonical SMILES for [3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone is CC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCCC(N2CCC(C)(O)CC2)CC1.
What is the InChIKey of [3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone?
The InChIKey is HPYHMAGZILBPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O2/c1-22(26-7-3-4-8-27(26)23-9-11-24(31)12-10-23)35-21-32-20-28(35)29(36)34-16-5-6-25(13-17-34)33-18-14-30(2,37)15-19-33/h3-4,7-12,20-22,25,37H,5-6,13-19H2,1-2H3.
What are the key properties of [3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone?
[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone has a molecular weight of 504.65 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]-[4-(4-hydroxy-4-methylpiperidin-1-yl)azepan-1-yl]methanone is sourced from PubChem (CID 123617844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).