1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one

C25H27F2N3O — CID 58122446

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one
SMILESCc1cn(-c2ccc(CC3CCCN(C(C)c4ccc(F)c(F)c4)C3=O)cc2C)cn1
InChIInChI=1S/C25H27F2N3O/c1-16-11-19(6-9-24(16)29-14-17(2)28-15-29)12-21-5-4-10-30(25(21)31)18(3)20-7-8-22(26)23(27)13-20/h6-9,11,13-15,18,21H,4-5,10,12H2,1-3H3
InChIKeyWZTJZAKLJGTBKP-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.31
Rot. Bonds5

About 1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one

1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one (PubChem CID 58122446) has the molecular formula C25H27F2N3O and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one
PubChem CID58122446
Molecular FormulaC25H27F2N3O
Molecular Weight423.51 g/mol
Exact Mass423.21
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one
SMILESCc1cn(-c2ccc(CC3CCCN(C(C)c4ccc(F)c(F)c4)C3=O)cc2C)cn1
InChIInChI=1S/C25H27F2N3O/c1-16-11-19(6-9-24(16)29-14-17(2)28-15-29)12-21-5-4-10-30(25(21)31)18(3)20-7-8-22(26)23(27)13-20/h6-9,11,13-15,18,21H,4-5,10,12H2,1-3H3
InChIKeyWZTJZAKLJGTBKP-UHFFFAOYSA-N
XLogP5.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122343
2-[1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
CID 58218038
6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122408
5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane
CID 143857795
5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one
CID 159585879
dichloromethane;1-[1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one;1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]piperidin-2-one
CID 158230054
3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 160616712
6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122323
methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 58217862
(8S)-8-benzyl-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 58105059
5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 160674655
(3S)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784547

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one (CID 58122446) is 1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one is Cc1cn(-c2ccc(CC3CCCN(C(C)c4ccc(F)c(F)c4)C3=O)cc2C)cn1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one?
The InChIKey is WZTJZAKLJGTBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O/c1-16-11-19(6-9-24(16)29-14-17(2)28-15-29)12-21-5-4-10-30(25(21)31)18(3)20-7-8-22(26)23(27)13-20/h6-9,11,13-15,18,21H,4-5,10,12H2,1-3H3.
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one?
1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one has a molecular weight of 423.51 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 58122446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).