methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate

C32H33F2N3O3 — CID 142917626

IUPACmethyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2CCN(CCCN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC2)c1
InChIInChI=1S/C32H33F2N3O3/c1-22-35-32(26-7-11-28(33)12-8-26,27-9-13-29(34)14-10-27)31(39)37(22)18-4-17-36-19-15-23(16-20-36)24-5-3-6-25(21-24)30(38)40-2/h3,5-14,21,23H,4,15-20H2,1-2H3
InChIKeySAXDEKIRMRDNGS-UHFFFAOYSA-N
MW545.63 g/mol
LogP5.53
Rot. Bonds8

About methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate

methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate (PubChem CID 142917626) has the molecular formula C32H33F2N3O3 and a molecular weight of 545.63 g/mol. Its IUPAC name is methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate
PubChem CID142917626
Molecular FormulaC32H33F2N3O3
Molecular Weight545.63 g/mol
Exact Mass545.25
IUPAC Namemethyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2CCN(CCCN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC2)c1
InChIInChI=1S/C32H33F2N3O3/c1-22-35-32(26-7-11-28(33)12-8-26,27-9-13-29(34)14-10-27)31(39)37(22)18-4-17-36-19-15-23(16-20-36)24-5-3-6-25(21-24)30(38)40-2/h3,5-14,21,23H,4,15-20H2,1-2H3
InChIKeySAXDEKIRMRDNGS-UHFFFAOYSA-N
XLogP5.53
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917397
3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 10256086
3-[3-[4-[3-[(3-ethyl-2-pyridinyl)amino]phenyl]piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917451
5,5-bis(4-fluorophenyl)-2-methyl-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
CID 142917262
5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propyl]imidazol-4-one
CID 10439243
N-[5-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]-2-fluorocyclohexa-2,4-dien-1-yl]propanamide
CID 142917632
(5S)-5-ethyl-5-(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-methylimidazol-4-one
CID 142917746
3-[3-[4-(4-cyclopropylphenyl)piperidin-1-yl]propyl]-2-(dimethylamino)-5,5-bis(4-fluorophenyl)imidazol-4-one
CID 142917255
3-[3-[4-(4-fluoro-2-methylphenyl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-pyridin-2-ylimidazol-4-one
CID 142917696
5-(4-fluorophenyl)-2-methyl-5-propyl-3-[3-(4-pyridin-3-ylpiperidin-1-yl)propyl]imidazol-4-one
CID 142917575
5,5-bis(4-fluorophenyl)-2-(4-hydroxy-3-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
CID 142917400
5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]imidazol-4-one;2,2,2-trifluoroacetic acid
CID 10054333

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate (CID 142917626) is methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate is COC(=O)c1cccc(C2CCN(CCCN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3C)CC2)c1.
What is the InChIKey of methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate?
The InChIKey is SAXDEKIRMRDNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O3/c1-22-35-32(26-7-11-28(33)12-8-26,27-9-13-29(34)14-10-27)31(39)37(22)18-4-17-36-19-15-23(16-20-36)24-5-3-6-25(21-24)30(38)40-2/h3,5-14,21,23H,4,15-20H2,1-2H3.
What are the key properties of methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate?
methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate has a molecular weight of 545.63 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[3-[4,4-bis(4-fluorophenyl)-2-methyl-5-oxoimidazol-1-yl]propyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 142917626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).