N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide

C30H34F3NO2 — CID 150267915

About N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide

N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide (PubChem CID 150267915) has the molecular formula C30H34F3NO2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide
• PubChem CID: 150267915
• Molecular Formula: C30H34F3NO2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.25
• IUPAC Name: N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide
• SMILES: CCCc1ccc(OCc2c(F)ccc(F)c2F)cc1C(=O)N[C@H](CC(C)C)c1cc(C)cc(C)c1
• InChI: InChI=1S/C30H34F3NO2/c1-6-7-21-8-9-23(36-17-25-26(31)10-11-27(32)29(25)33)16-24(21)30(35)34-28(12-18(2)3)22-14-19(4)13-20(5)15-22/h8-11,13-16,18,28H,6-7,12,17H2,1-5H3,(H,34,35)/t28-/m1/s1
• InChIKey: GCYALCAMTWRREV-MUUNZHRXSA-N
• XLogP: 7.77
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide?

The IUPAC name of N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide (CID 150267915) is N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide.

What is the SMILES notation for N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide?

The canonical SMILES for N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide is CCCc1ccc(OCc2c(F)ccc(F)c2F)cc1C(=O)N[C@H](CC(C)C)c1cc(C)cc(C)c1.

What is the InChIKey of N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide?

The InChIKey is GCYALCAMTWRREV-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34F3NO2/c1-6-7-21-8-9-23(36-17-25-26(31)10-11-27(32)29(25)33)16-24(21)30(35)34-28(12-18(2)3)22-14-19(4)13-20(5)15-22/h8-11,13-16,18,28H,6-7,12,17H2,1-5H3,(H,34,35)/t28-/m1/s1.

What are the key properties of N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide?

N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide has a molecular weight of 497.60 g/mol, XLogP of 7.77, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide is sourced from PubChem (CID 150267915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).