(3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide

C28H32F2N4O3 — CID 140657906

About (3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide

(3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide (PubChem CID 140657906) has the molecular formula C28H32F2N4O3 and a molecular weight of 510.59 g/mol. Its IUPAC name is (3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide
• PubChem CID: 140657906
• Molecular Formula: C28H32F2N4O3
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.24
• IUPAC Name: (3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide
• SMILES: CCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@H](Cc2ccc(F)cc2)C(Cc2cnc[nH]2)C(N)=O)C1
• InChI: InChI=1S/C28H32F2N4O3/c1-2-3-12-37-28(20-6-10-22(30)11-7-20)16-34(17-28)27(36)25(13-19-4-8-21(29)9-5-19)24(26(31)35)14-23-15-32-18-33-23/h4-11,15,18,24-25H,2-3,12-14,16-17H2,1H3,(H2,31,35)(H,32,33)/t24?,25-/m1/s1
• InChIKey: WYPYWZSCDWQVMS-WUBHUQEYSA-N
• XLogP: 3.75
• TPSA: 101.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.75
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-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide?

The IUPAC name of (3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide (CID 140657906) is (3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide.

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

The canonical SMILES for (3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide is CCCCOC1(c2ccc(F)cc2)CN(C(=O)[C@H](Cc2ccc(F)cc2)C(Cc2cnc[nH]2)C(N)=O)C1.

What is the InChIKey of (3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide?

The InChIKey is WYPYWZSCDWQVMS-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H32F2N4O3/c1-2-3-12-37-28(20-6-10-22(30)11-7-20)16-34(17-28)27(36)25(13-19-4-8-21(29)9-5-19)24(26(31)35)14-23-15-32-18-33-23/h4-11,15,18,24-25H,2-3,12-14,16-17H2,1H3,(H2,31,35)(H,32,33)/t24?,25-/m1/s1.

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

(3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide has a molecular weight of 510.59 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide is sourced from PubChem (CID 140657906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).