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

C29H39FN4O4 — CID 138403872

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

N-[(2R)-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (PubChem CID 138403872) has the molecular formula C29H39FN4O4 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[(2R)-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
• PubChem CID: 138403872
• Molecular Formula: C29H39FN4O4
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.30
• IUPAC Name: N-[(2R)-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
• SMILES: CCCCOC1(c2ccccc2F)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCC2CNCN2)C1
• InChI: InChI=1S/C29H39FN4O4/c1-3-4-15-38-29(24-7-5-6-8-25(24)30)18-34(19-29)28(36)26(16-21-9-12-23(37-2)13-10-21)33-27(35)14-11-22-17-31-20-32-22/h5-10,12-13,22,26,31-32H,3-4,11,14-20H2,1-2H3,(H,33,35)/t22?,26-/m1/s1
• InChIKey: TZOYWDQOIKFFQK-ZWAGFTRDSA-N
• XLogP: 2.72
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
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-[(2R)-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?

The IUPAC name of N-[(2R)-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (CID 138403872) is N-[(2R)-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.

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

The canonical SMILES for N-[(2R)-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is CCCCOC1(c2ccccc2F)CN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCC2CNCN2)C1.

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

The InChIKey is TZOYWDQOIKFFQK-ZWAGFTRDSA-N. The full InChI is InChI=1S/C29H39FN4O4/c1-3-4-15-38-29(24-7-5-6-8-25(24)30)18-34(19-29)28(36)26(16-21-9-12-23(37-2)13-10-21)33-27(35)14-11-22-17-31-20-32-22/h5-10,12-13,22,26,31-32H,3-4,11,14-20H2,1-2H3,(H,33,35)/t22?,26-/m1/s1.

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

N-[(2R)-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide has a molecular weight of 526.65 g/mol, XLogP of 2.72, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is sourced from PubChem (CID 138403872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).