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

C36H38F9NO5 — CID 163240701

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

4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopentylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid (PubChem CID 163240701) has the molecular formula C36H38F9NO5 and a molecular weight of 735.68 g/mol. Its IUPAC name is 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopentylamino]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]-cyclopentylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid
• PubChem CID: 163240701
• Molecular Formula: C36H38F9NO5
• Molecular Weight: 735.68 g/mol
• Exact Mass: 735.26
• IUPAC Name: 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopentylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid
• SMILES: COc1cc(C)c(OCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C1CCCC1)C(C)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C36H38F9NO5/c1-20-13-31(50-3)29(18-30(20)51-12-6-9-32(47)48)28-11-10-24(34(37,38)39)16-23(28)19-46(27-7-4-5-8-27)21(2)33(49)22-14-25(35(40,41)42)17-26(15-22)36(43,44)45/h10-11,13-18,21,27,33,49H,4-9,12,19H2,1-3H3,(H,47,48)
• InChIKey: ZHLWGMCITQCDEU-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.68
LogP ≤ 5	9.84
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]-cyclopentylamino]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]-cyclopentylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid (CID 163240701) is 4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopentylamino]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]-cyclopentylamino]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]-cyclopentylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid is COc1cc(C)c(OCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(C1CCCC1)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]-cyclopentylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid?

The InChIKey is ZHLWGMCITQCDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F9NO5/c1-20-13-31(50-3)29(18-30(20)51-12-6-9-32(47)48)28-11-10-24(34(37,38)39)16-23(28)19-46(27-7-4-5-8-27)21(2)33(49)22-14-25(35(40,41)42)17-26(15-22)36(43,44)45/h10-11,13-18,21,27,33,49H,4-9,12,19H2,1-3H3,(H,47,48).

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

4-[5-[2-[[[1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-cyclopentylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid has a molecular weight of 735.68 g/mol, XLogP of 9.84, 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]-cyclopentylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxy-2-methylphenoxy]butanoic acid is sourced from PubChem (CID 163240701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).