4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C34H31F6N5O4 — CID 25216651

About 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 25216651) has the molecular formula C34H31F6N5O4 and a molecular weight of 687.64 g/mol. Its IUPAC name is 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 25216651
• Molecular Formula: C34H31F6N5O4
• Molecular Weight: 687.64 g/mol
• Exact Mass: 687.23
• IUPAC Name: 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)C)nc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C34H31F6N5O4/c1-20(2)28-8-9-29(48-3)31(44-28)27-7-6-24(33(35,36)37)14-23(27)19-45(18-22-11-21(15-41)12-25(13-22)34(38,39)40)32-42-16-26(17-43-32)49-10-4-5-30(46)47/h6-9,11-14,16-17,20H,4-5,10,18-19H2,1-3H3,(H,46,47)
• InChIKey: MICFOBUOIUAFMI-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 121.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.64
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 25216651) is 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)nc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.

What is the InChIKey of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is MICFOBUOIUAFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F6N5O4/c1-20(2)28-8-9-29(48-3)31(44-28)27-7-6-24(33(35,36)37)14-23(27)19-45(18-22-11-21(15-41)12-25(13-22)34(38,39)40)32-42-16-26(17-43-32)49-10-4-5-30(46)47/h6-9,11-14,16-17,20H,4-5,10,18-19H2,1-3H3,(H,46,47).

What are the key properties of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 687.64 g/mol, XLogP of 8.03, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 25216651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).