N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide

C28H36F2N4O3 — CID 138403858

About N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide

N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (PubChem CID 138403858) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
• PubChem CID: 138403858
• Molecular Formula: C28H36F2N4O3
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
• SMILES: CCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)CCC2CNCN2)C1
• InChI: InChI=1S/C28H36F2N4O3/c1-2-3-14-37-28(21-6-10-23(30)11-7-21)17-34(18-28)27(36)25(15-20-4-8-22(29)9-5-20)33-26(35)13-12-24-16-31-19-32-24/h4-11,24-25,31-32H,2-3,12-19H2,1H3,(H,33,35)/t24?,25-/m1/s1
• InChIKey: YWYMMKJAGFMJLO-WUBHUQEYSA-N
• XLogP: 2.85
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?

The IUPAC name of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (CID 138403858) is N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.

What is the SMILES notation for N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?

The canonical SMILES for N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is CCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)CCC2CNCN2)C1.

What is the InChIKey of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?

The InChIKey is YWYMMKJAGFMJLO-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-2-3-14-37-28(21-6-10-23(30)11-7-21)17-34(18-28)27(36)25(15-20-4-8-22(29)9-5-20)33-26(35)13-12-24-16-31-19-32-24/h4-11,24-25,31-32H,2-3,12-19H2,1H3,(H,33,35)/t24?,25-/m1/s1.

What are the key properties of N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?

N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide has a molecular weight of 514.62 g/mol, XLogP of 2.85, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is sourced from PubChem (CID 138403858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).