4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C35H32F9N3O5 — CID 23641382

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641382) has the molecular formula C35H32F9N3O5 and a molecular weight of 745.64 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641382
• Molecular Formula: C35H32F9N3O5
• Molecular Weight: 745.64 g/mol
• Exact Mass: 745.22
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)(C)O)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C35H32F9N3O5/c1-32(2,50)22-7-9-29(51-3)28(15-22)27-8-6-23(33(36,37)38)13-21(27)19-47(31-45-16-26(17-46-31)52-10-4-5-30(48)49)18-20-11-24(34(39,40)41)14-25(12-20)35(42,43)44/h6-9,11-17,50H,4-5,10,18-19H2,1-3H3,(H,48,49)
• InChIKey: SIMZBJWNRKHIII-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 105.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.64
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641382) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)(C)O)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.

What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is SIMZBJWNRKHIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F9N3O5/c1-32(2,50)22-7-9-29(51-3)28(15-22)27-8-6-23(33(36,37)38)13-21(27)19-47(31-45-16-26(17-46-31)52-10-4-5-30(48)49)18-20-11-24(34(39,40)41)14-25(12-20)35(42,43)44/h6-9,11-17,50H,4-5,10,18-19H2,1-3H3,(H,48,49).

What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 745.64 g/mol, XLogP of 8.89, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).