3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one

C38H39FN4O2 — CID 70342341

IUPAC3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one
SMILESO=C1N(c2ccccc2)CCC1(CCN1CCC(O)(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1)Cc1ccccc1
InChIInChI=1S/C38H39FN4O2/c39-31-17-15-30(16-18-31)28-43-34-14-8-7-13-33(34)40-35(43)38(45)21-24-41(25-22-38)23-19-37(27-29-9-3-1-4-10-29)20-26-42(36(37)44)32-11-5-2-6-12-32/h1-18,45H,19-28H2
InChIKeyNXAYYLMHGNUCFJ-UHFFFAOYSA-N
MW602.75 g/mol
LogP6.56
Rot. Bonds9

About 3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one

3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one (PubChem CID 70342341) has the molecular formula C38H39FN4O2 and a molecular weight of 602.75 g/mol. Its IUPAC name is 3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one
PubChem CID70342341
Molecular FormulaC38H39FN4O2
Molecular Weight602.75 g/mol
Exact Mass602.31
IUPAC Name3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one
SMILESO=C1N(c2ccccc2)CCC1(CCN1CCC(O)(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1)Cc1ccccc1
InChIInChI=1S/C38H39FN4O2/c39-31-17-15-30(16-18-31)28-43-34-14-8-7-13-33(34)40-35(43)38(45)21-24-41(25-22-38)23-19-37(27-29-9-3-1-4-10-29)20-26-42(36(37)44)32-11-5-2-6-12-32/h1-18,45H,19-28H2
InChIKeyNXAYYLMHGNUCFJ-UHFFFAOYSA-N
XLogP6.56
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one?
The IUPAC name of 3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one (CID 70342341) is 3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for 3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one is O=C1N(c2ccccc2)CCC1(CCN1CCC(O)(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1)Cc1ccccc1.
What is the InChIKey of 3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one?
The InChIKey is NXAYYLMHGNUCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN4O2/c39-31-17-15-30(16-18-31)28-43-34-14-8-7-13-33(34)40-35(43)38(45)21-24-41(25-22-38)23-19-37(27-29-9-3-1-4-10-29)20-26-42(36(37)44)32-11-5-2-6-12-32/h1-18,45H,19-28H2.
What are the key properties of 3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one?
3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one has a molecular weight of 602.75 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 70342341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).