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

C35H33F9N4O4 — CID 25218372

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-2-methyl-6-propan-2-yl-4-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 25218372) has the molecular formula C35H33F9N4O4 and a molecular weight of 744.65 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-2-methyl-6-propan-2-yl-4-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-2-methyl-6-propan-2-yl-4-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 25218372
• Molecular Formula: C35H33F9N4O4
• Molecular Weight: 744.65 g/mol
• Exact Mass: 744.24
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-2-methyl-6-propan-2-yl-4-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)cc(C(C)C)nc1C
• InChI: InChI=1S/C35H33F9N4O4/c1-19(2)29-14-28(31(51-4)20(3)47-29)27-8-7-23(33(36,37)38)12-22(27)18-48(32-45-15-26(16-46-32)52-9-5-6-30(49)50)17-21-10-24(34(39,40)41)13-25(11-21)35(42,43)44/h7-8,10-16,19H,5-6,9,17-18H2,1-4H3,(H,49,50)
• InChIKey: RDIWMGQAPVHJSH-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.65
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
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-(3-methoxy-2-methyl-6-propan-2-yl-4-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-2-methyl-6-propan-2-yl-4-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 25218372) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-2-methyl-6-propan-2-yl-4-pyridinyl)-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-(3-methoxy-2-methyl-6-propan-2-yl-4-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-2-methyl-6-propan-2-yl-4-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)cc(C(C)C)nc1C.

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

The InChIKey is RDIWMGQAPVHJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F9N4O4/c1-19(2)29-14-28(31(51-4)20(3)47-29)27-8-7-23(33(36,37)38)12-22(27)18-48(32-45-15-26(16-46-32)52-9-5-6-30(49)50)17-21-10-24(34(39,40)41)13-25(11-21)35(42,43)44/h7-8,10-16,19H,5-6,9,17-18H2,1-4H3,(H,49,50).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-2-methyl-6-propan-2-yl-4-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 744.65 g/mol, XLogP of 9.49, 13 rotatable bonds, 1 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-(3-methoxy-2-methyl-6-propan-2-yl-4-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 25218372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).