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

C35H36F6N4O6 — CID 23641319

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641319) has the molecular formula C35H36F6N4O6 and a molecular weight of 722.68 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641319
• Molecular Formula: C35H36F6N4O6
• Molecular Weight: 722.68 g/mol
• Exact Mass: 722.25
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2nc(C(C)C)ccc2OC)cc1OC
• InChI: InChI=1S/C35H36F6N4O6/c1-20(2)27-8-9-28(48-3)32(44-27)26-15-30(50-5)29(49-4)13-22(26)19-45(33-42-16-25(17-43-33)51-10-6-7-31(46)47)18-21-11-23(34(36,37)38)14-24(12-21)35(39,40)41/h8-9,11-17,20H,6-7,10,18-19H2,1-5H3,(H,46,47)
• InChIKey: BRJMJVSYCVXTIO-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 116.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.68
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641319) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-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-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1cc(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2nc(C(C)C)ccc2OC)cc1OC.

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

The InChIKey is BRJMJVSYCVXTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F6N4O6/c1-20(2)27-8-9-28(48-3)32(44-27)26-15-30(50-5)29(49-4)13-22(26)19-45(33-42-16-25(17-43-33)51-10-6-7-31(46)47)18-21-11-23(34(36,37)38)14-24(12-21)35(39,40)41/h8-9,11-17,20H,6-7,10,18-19H2,1-5H3,(H,46,47).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 722.68 g/mol, XLogP of 8.18, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(3-methoxy-6-propan-2-yl-2-pyridinyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).