5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one

C31H32F3N3O2 — CID 142917317

IUPAC5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one
SMILESCOCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C31H32F3N3O2/c1-39-21-29-35-31(24-5-11-27(33)12-6-24,25-7-13-28(34)14-8-25)30(38)37(29)18-2-17-36-19-15-23(16-20-36)22-3-9-26(32)10-4-22/h3-14,23H,2,15-21H2,1H3
InChIKeyIWKFWFXGNBJHBD-UHFFFAOYSA-N
MW535.61 g/mol
LogP5.50
Rot. Bonds9

About 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one

5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one (PubChem CID 142917317) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one
PubChem CID142917317
Molecular FormulaC31H32F3N3O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Name5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one
SMILESCOCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C31H32F3N3O2/c1-39-21-29-35-31(24-5-11-27(33)12-6-24,25-7-13-28(34)14-8-25)30(38)37(29)18-2-17-36-19-15-23(16-20-36)22-3-9-26(32)10-4-22/h3-14,23H,2,15-21H2,1H3
InChIKeyIWKFWFXGNBJHBD-UHFFFAOYSA-N
XLogP5.50
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one?
The IUPAC name of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one (CID 142917317) is 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one is COCC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CCCN1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one?
The InChIKey is IWKFWFXGNBJHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c1-39-21-29-35-31(24-5-11-27(33)12-6-24,25-7-13-28(34)14-8-25)30(38)37(29)18-2-17-36-19-15-23(16-20-36)22-3-9-26(32)10-4-22/h3-14,23H,2,15-21H2,1H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one?
5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one has a molecular weight of 535.61 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-fluorophenyl)-3-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-(methoxymethyl)imidazol-4-one is sourced from PubChem (CID 142917317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).