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

C35H31F10N3O5 — CID 23641380

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-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-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641380) has the molecular formula C35H31F10N3O5 and a molecular weight of 763.63 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-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-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641380
• Molecular Formula: C35H31F10N3O5
• Molecular Weight: 763.63 g/mol
• Exact Mass: 763.21
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1cc(F)c(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/C35H31F10N3O5/c1-32(2,51)27-13-26(29(52-3)14-28(27)36)25-7-6-21(33(37,38)39)11-20(25)18-48(31-46-15-24(16-47-31)53-8-4-5-30(49)50)17-19-9-22(34(40,41)42)12-23(10-19)35(43,44)45/h6-7,9-16,51H,4-5,8,17-18H2,1-3H3,(H,49,50)
• InChIKey: ZIEDBKHQNDOKNS-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 105.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.63
LogP ≤ 5	9.03
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-[4-fluoro-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-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641380) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-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-[4-fluoro-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-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1cc(F)c(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-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is ZIEDBKHQNDOKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F10N3O5/c1-32(2,51)27-13-26(29(52-3)14-28(27)36)25-7-6-21(33(37,38)39)11-20(25)18-48(31-46-15-24(16-47-31)53-8-4-5-30(49)50)17-19-9-22(34(40,41)42)12-23(10-19)35(43,44)45/h6-7,9-16,51H,4-5,8,17-18H2,1-3H3,(H,49,50).

What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-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-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 763.63 g/mol, XLogP of 9.03, 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-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).