4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid

C34H34F9NO5 — CID 163240725

About 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid

4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid (PubChem CID 163240725) has the molecular formula C34H34F9NO5 and a molecular weight of 707.63 g/mol. Its IUPAC name is 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid
• PubChem CID: 163240725
• Molecular Formula: C34H34F9NO5
• Molecular Weight: 707.63 g/mol
• Exact Mass: 707.23
• IUPAC Name: 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid
• SMILES: COc1cc(C)c(OCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C1CC1)C(C)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H34F9NO5/c1-18-11-29(48-3)27(16-28(18)49-10-4-5-30(45)46)26-9-6-22(32(35,36)37)14-21(26)17-44(25-7-8-25)19(2)31(47)20-12-23(33(38,39)40)15-24(13-20)34(41,42)43/h6,9,11-16,19,25,31,47H,4-5,7-8,10,17H2,1-3H3,(H,45,46)
• InChIKey: BCOMRCLWRGDLQM-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.63
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid?

The IUPAC name of 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid (CID 163240725) is 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid.

What is the SMILES notation for 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid?

The canonical SMILES for 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid is COc1cc(C)c(OCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C1CC1)C(C)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid?

The InChIKey is BCOMRCLWRGDLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F9NO5/c1-18-11-29(48-3)27(16-28(18)49-10-4-5-30(45)46)26-9-6-22(32(35,36)37)14-21(26)17-44(25-7-8-25)19(2)31(47)20-12-23(33(38,39)40)15-24(13-20)34(41,42)43/h6,9,11-16,19,25,31,47H,4-5,7-8,10,17H2,1-3H3,(H,45,46).

What are the key properties of 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid?

4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid has a molecular weight of 707.63 g/mol, XLogP of 9.06, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopropylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid is sourced from PubChem (CID 163240725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).