N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C31H32FN5O2 — CID 90039743

IUPACN-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCC1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C31H32FN5O2/c32-25-12-10-23(11-13-25)20-37-28-9-5-4-8-27(28)34-31(37)35-16-14-22(15-17-35)19-33-30(39)24-18-29(38)36(21-24)26-6-2-1-3-7-26/h1-13,22,24H,14-21H2,(H,33,39)
InChIKeyNFGOXBAGLJKPQU-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.61
Rot. Bonds7

About N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 90039743) has the molecular formula C31H32FN5O2 and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID90039743
Molecular FormulaC31H32FN5O2
Molecular Weight525.63 g/mol
Exact Mass525.25
IUPAC NameN-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCC1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C31H32FN5O2/c32-25-12-10-23(11-13-25)20-37-28-9-5-4-8-27(28)34-31(37)35-16-14-22(15-17-35)19-33-30(39)24-18-29(38)36(21-24)26-6-2-1-3-7-26/h1-13,22,24H,14-21H2,(H,33,39)
InChIKeyNFGOXBAGLJKPQU-UHFFFAOYSA-N
XLogP4.61
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 90039743) is N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is O=C(NCC1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1)C1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is NFGOXBAGLJKPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2/c32-25-12-10-23(11-13-25)20-37-28-9-5-4-8-27(28)34-31(37)35-16-14-22(15-17-35)19-33-30(39)24-18-29(38)36(21-24)26-6-2-1-3-7-26/h1-13,22,24H,14-21H2,(H,33,39).
What are the key properties of N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90039743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).