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

C34H34F4N4O5 — CID 88873649

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

4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-formyl-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 88873649) has the molecular formula C34H34F4N4O5 and a molecular weight of 654.66 g/mol. Its IUPAC name is 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-formyl-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-formyl-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 88873649
• Molecular Formula: C34H34F4N4O5
• Molecular Weight: 654.66 g/mol
• Exact Mass: 654.25
• IUPAC Name: 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-formyl-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)C)nc1-c1ccc(C=O)cc1CN(Cc1cc(CF)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C34H34F4N4O5/c1-21(2)29-8-9-30(46-3)32(41-29)28-7-6-22(20-43)12-25(28)19-42(18-24-11-23(15-35)13-26(14-24)34(36,37)38)33-39-16-27(17-40-33)47-10-4-5-31(44)45/h6-9,11-14,16-17,20-21H,4-5,10,15,18-19H2,1-3H3,(H,44,45)
• InChIKey: FVGCBVARTHHMBT-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.66
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-formyl-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 88873649) is 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-formyl-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

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

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

The InChIKey is FVGCBVARTHHMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N4O5/c1-21(2)29-8-9-30(46-3)32(41-29)28-7-6-22(20-43)12-25(28)19-42(18-24-11-23(15-35)13-26(14-24)34(36,37)38)33-39-16-27(17-40-33)47-10-4-5-31(44)45/h6-9,11-14,16-17,20-21H,4-5,10,15,18-19H2,1-3H3,(H,44,45).

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

4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-formyl-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 654.66 g/mol, XLogP of 7.42, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-[[5-formyl-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 88873649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).