3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one

C39H44FN5O3 — CID 22009036

IUPAC3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccccc1CN1CCC(CCN2CCC(N(Cc3ccc(C)o3)c3nc4ccccc4[nH]3)CC2)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C39H44FN5O3/c1-28-11-16-33(48-28)27-45(38-41-34-8-4-5-9-35(34)42-38)32-17-21-43(22-18-32)23-19-39(25-29-12-14-31(40)15-13-29)20-24-44(37(39)46)26-30-7-3-6-10-36(30)47-2/h3-16,32H,17-27H2,1-2H3,(H,41,42)
InChIKeyULKZYQCUMROVBW-UHFFFAOYSA-N
MW649.81 g/mol
LogP7.13
Rot. Bonds12

About 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one

3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 22009036) has the molecular formula C39H44FN5O3 and a molecular weight of 649.81 g/mol. Its IUPAC name is 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID22009036
Molecular FormulaC39H44FN5O3
Molecular Weight649.81 g/mol
Exact Mass649.34
IUPAC Name3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccccc1CN1CCC(CCN2CCC(N(Cc3ccc(C)o3)c3nc4ccccc4[nH]3)CC2)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C39H44FN5O3/c1-28-11-16-33(48-28)27-45(38-41-34-8-4-5-9-35(34)42-38)32-17-21-43(22-18-32)23-19-39(25-29-12-14-31(40)15-13-29)20-24-44(37(39)46)26-30-7-3-6-10-36(30)47-2/h3-16,32H,17-27H2,1-2H3,(H,41,42)
InChIKeyULKZYQCUMROVBW-UHFFFAOYSA-N
XLogP7.13
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one (CID 22009036) is 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccccc1CN1CCC(CCN2CCC(N(Cc3ccc(C)o3)c3nc4ccccc4[nH]3)CC2)(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is ULKZYQCUMROVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN5O3/c1-28-11-16-33(48-28)27-45(38-41-34-8-4-5-9-35(34)42-38)32-17-21-43(22-18-32)23-19-39(25-29-12-14-31(40)15-13-29)20-24-44(37(39)46)26-30-7-3-6-10-36(30)47-2/h3-16,32H,17-27H2,1-2H3,(H,41,42).
What are the key properties of 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one?
3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 649.81 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1H-benzimidazol-2-yl-[(5-methylfuran-2-yl)methyl]amino]piperidin-1-yl]ethyl]-3-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 22009036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).