(2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide

C27H29F4N3O2 — CID 68766919

About (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide

(2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide (PubChem CID 68766919) has the molecular formula C27H29F4N3O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide
• PubChem CID: 68766919
• Molecular Formula: C27H29F4N3O2
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.22
• IUPAC Name: (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide
• SMILES: COCCNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(F)c(C)c1)c1ccccc1
• InChI: InChI=1S/C27H29F4N3O2/c1-18-16-21(10-11-22(18)28)23(12-8-19-9-13-24(33-17-19)27(29,30)31)34-25(20-6-4-3-5-7-20)26(35)32-14-15-36-2/h3-7,9-11,13,16-17,23,25,34H,8,12,14-15H2,1-2H3,(H,32,35)/t23-,25-/m0/s1
• InChIKey: HOACCRZFXMDYJG-ZCYQVOJMSA-N
• XLogP: 5.32
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	5.32
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 (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide?

The IUPAC name of (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide (CID 68766919) is (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide?

The canonical SMILES for (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide is COCCNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(F)c(C)c1)c1ccccc1.

What is the InChIKey of (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide?

The InChIKey is HOACCRZFXMDYJG-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H29F4N3O2/c1-18-16-21(10-11-22(18)28)23(12-8-19-9-13-24(33-17-19)27(29,30)31)34-25(20-6-4-3-5-7-20)26(35)32-14-15-36-2/h3-7,9-11,13,16-17,23,25,34H,8,12,14-15H2,1-2H3,(H,32,35)/t23-,25-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide?

(2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide has a molecular weight of 503.54 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-(2-methoxyethyl)-2-phenylacetamide is sourced from PubChem (CID 68766919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).