(3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide

C30H37FN4O3 — CID 140657930

About (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide

(3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide (PubChem CID 140657930) has the molecular formula C30H37FN4O3 and a molecular weight of 520.65 g/mol. Its IUPAC name is (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
• PubChem CID: 140657930
• Molecular Formula: C30H37FN4O3
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.28
• IUPAC Name: (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
• SMILES: COc1ccc(C[C@@H](C(=O)N2CC(CCCCCF)(c3ccccc3)C2)C(Cc2cnc[nH]2)C(N)=O)cc1
• InChI: InChI=1S/C30H37FN4O3/c1-38-25-12-10-22(11-13-25)16-27(26(28(32)36)17-24-18-33-21-34-24)29(37)35-19-30(20-35,14-6-3-7-15-31)23-8-4-2-5-9-23/h2,4-5,8-13,18,21,26-27H,3,6-7,14-17,19-20H2,1H3,(H2,32,36)(H,33,34)/t26?,27-/m1/s1
• InChIKey: UZGUKFCBRIIQJQ-SSYAZFEXSA-N
• XLogP: 4.23
• TPSA: 101.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

The IUPAC name of (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide (CID 140657930) is (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide.

What is the SMILES notation for (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

The canonical SMILES for (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide is COc1ccc(C[C@@H](C(=O)N2CC(CCCCCF)(c3ccccc3)C2)C(Cc2cnc[nH]2)C(N)=O)cc1.

What is the InChIKey of (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

The InChIKey is UZGUKFCBRIIQJQ-SSYAZFEXSA-N. The full InChI is InChI=1S/C30H37FN4O3/c1-38-25-12-10-22(11-13-25)16-27(26(28(32)36)17-24-18-33-21-34-24)29(37)35-19-30(20-35,14-6-3-7-15-31)23-8-4-2-5-9-23/h2,4-5,8-13,18,21,26-27H,3,6-7,14-17,19-20H2,1H3,(H2,32,36)(H,33,34)/t26?,27-/m1/s1.

What are the key properties of (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?

(3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 520.65 g/mol, XLogP of 4.23, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 140657930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).