3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C42H49FN6O4 — CID 142635207

About 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 142635207) has the molecular formula C42H49FN6O4 and a molecular weight of 720.89 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• PubChem CID: 142635207
• Molecular Formula: C42H49FN6O4
• Molecular Weight: 720.89 g/mol
• Exact Mass: 720.38
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• SMILES: COc1cc(CN2CCC(Cc3ccc(F)cc3)(CC(C)N3CCC(Nc4nc5ccccc5n4Cc4ccncc4)CC3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C42H49FN6O4/c1-29(47-20-15-34(16-21-47)45-41-46-35-7-5-6-8-36(35)49(41)28-31-13-18-44-19-14-31)25-42(26-30-9-11-33(43)12-10-30)17-22-48(40(42)50)27-32-23-37(51-2)39(53-4)38(24-32)52-3/h5-14,18-19,23-24,29,34H,15-17,20-22,25-28H2,1-4H3,(H,45,46)
• InChIKey: UMIOBZIKRUNSSU-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.89
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 142635207) is 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CN2CCC(Cc3ccc(F)cc3)(CC(C)N3CCC(Nc4nc5ccccc5n4Cc4ccncc4)CC3)C2=O)cc(OC)c1OC.

What is the InChIKey of 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The InChIKey is UMIOBZIKRUNSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49FN6O4/c1-29(47-20-15-34(16-21-47)45-41-46-35-7-5-6-8-36(35)49(41)28-31-13-18-44-19-14-31)25-42(26-30-9-11-33(43)12-10-30)17-22-48(40(42)50)27-32-23-37(51-2)39(53-4)38(24-32)52-3/h5-14,18-19,23-24,29,34H,15-17,20-22,25-28H2,1-4H3,(H,45,46).

What are the key properties of 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 720.89 g/mol, XLogP of 6.96, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-3-[2-[4-[[1-(pyridin-4-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 142635207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).