3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid

C30H30F6N2O5 — CID 145417697

About 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid

3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid (PubChem CID 145417697) has the molecular formula C30H30F6N2O5 and a molecular weight of 612.57 g/mol. Its IUPAC name is 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
• PubChem CID: 145417697
• Molecular Formula: C30H30F6N2O5
• Molecular Weight: 612.57 g/mol
• Exact Mass: 612.21
• IUPAC Name: 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
• SMILES: CCC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](COCNc1c(F)cc(F)cc1F)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C30H30F6N2O5/c1-2-3-23(18-4-6-20(7-5-18)29(41)37-13-12-27(39)40)24(19-8-10-22(11-9-19)43-30(34,35)36)16-42-17-38-28-25(32)14-21(31)15-26(28)33/h4-11,14-15,23-24,38H,2-3,12-13,16-17H2,1H3,(H,37,41)(H,39,40)/t23-,24+/m0/s1
• InChIKey: RCIXQEKKEZOGKU-BJKOFHAPSA-N
• XLogP: 6.96
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.57
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid (CID 145417697) is 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid is CCC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](COCNc1c(F)cc(F)cc1F)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid?

The InChIKey is RCIXQEKKEZOGKU-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H30F6N2O5/c1-2-3-23(18-4-6-20(7-5-18)29(41)37-13-12-27(39)40)24(19-8-10-22(11-9-19)43-30(34,35)36)16-42-17-38-28-25(32)14-21(31)15-26(28)33/h4-11,14-15,23-24,38H,2-3,12-13,16-17H2,1H3,(H,37,41)(H,39,40)/t23-,24+/m0/s1.

What are the key properties of 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid?

3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 612.57 g/mol, XLogP of 6.96, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 145417697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).