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

C34H31F9N4O4 — CID 23641430

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641430) has the molecular formula C34H31F9N4O4 and a molecular weight of 730.63 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641430
• Molecular Formula: C34H31F9N4O4
• Molecular Weight: 730.63 g/mol
• Exact Mass: 730.22
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)C)nc1-c1cc(C(F)(F)F)ccc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C34H31F9N4O4/c1-19(2)27-8-9-28(50-3)30(46-27)26-14-22(32(35,36)37)7-6-21(26)18-47(31-44-15-25(16-45-31)51-10-4-5-29(48)49)17-20-11-23(33(38,39)40)13-24(12-20)34(41,42)43/h6-9,11-16,19H,4-5,10,17-18H2,1-3H3,(H,48,49)
• InChIKey: MXGGJECBFQMGHW-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.63
LogP ≤ 5	9.18
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-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641430) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(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-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)nc1-c1cc(C(F)(F)F)ccc1CN(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-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is MXGGJECBFQMGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F9N4O4/c1-19(2)27-8-9-28(50-3)30(46-27)26-14-22(32(35,36)37)7-6-21(26)18-47(31-44-15-25(16-45-31)51-10-4-5-29(48)49)17-20-11-23(33(38,39)40)13-24(12-20)34(41,42)43/h6-9,11-16,19H,4-5,10,17-18H2,1-3H3,(H,48,49).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 730.63 g/mol, XLogP of 9.18, 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-6-propan-2-yl-2-pyridinyl)-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).