N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

C24H28FN5O3 — CID 45220321

About N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 45220321) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
• PubChem CID: 45220321
• Molecular Formula: C24H28FN5O3
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.22
• IUPAC Name: N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
• SMILES: COc1cc(CC2(CCC(=O)NCCCn3nnc4ccccc43)CCC(=O)N2)ccc1F
• InChI: InChI=1S/C24H28FN5O3/c1-33-21-15-17(7-8-18(21)25)16-24(12-10-23(32)27-24)11-9-22(31)26-13-4-14-30-20-6-3-2-5-19(20)28-29-30/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,31)(H,27,32)
• InChIKey: BXHJOMNLFDTMNU-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 45220321) is N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is COc1cc(CC2(CCC(=O)NCCCn3nnc4ccccc43)CCC(=O)N2)ccc1F.

What is the InChIKey of N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

The InChIKey is BXHJOMNLFDTMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-33-21-15-17(7-8-18(21)25)16-24(12-10-23(32)27-24)11-9-22(31)26-13-4-14-30-20-6-3-2-5-19(20)28-29-30/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,31)(H,27,32).

What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?

N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 453.52 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(benzotriazol-1-yl)propyl]-3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 45220321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).