4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C71H77ClF6N6O6 — CID 159885682

About 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 159885682) has the molecular formula C71H77ClF6N6O6 and a molecular weight of 1259.87 g/mol. Its IUPAC name is 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 159885682
• Molecular Formula: C71H77ClF6N6O6
• Molecular Weight: 1259.87 g/mol
• Exact Mass: 1258.55
• IUPAC Name: 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: Cc1cc(CN(Cc2cc(C)c(C)cc2-c2cc(C(C)C)cc(C(C)C)c2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(Cl)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C39H46F3N3O3.C32H31ClF3N3O3/c1-23(2)30-17-34(24(3)4)28(8)35(18-30)36-15-27(7)26(6)14-31(36)22-45(21-29-12-25(5)13-32(16-29)39(40,41)42)38-43-19-33(20-44-38)48-11-9-10-37(46)47;1-20-6-9-28(29-15-26(33)8-7-22(29)3)24(12-20)19-39(18-23-11-21(2)13-25(14-23)32(34,35)36)31-37-16-27(17-38-31)42-10-4-5-30(40)41/h12-20,23-24H,9-11,21-22H2,1-8H3,(H,46,47);6-9,11-17H,4-5,10,18-19H2,1-3H3,(H,40,41)
• InChIKey: NUCIICQHBPNDTK-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 151.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.87
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 159885682) is 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is Cc1cc(CN(Cc2cc(C)c(C)cc2-c2cc(C(C)C)cc(C(C)C)c2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(Cl)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is NUCIICQHBPNDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F3N3O3.C32H31ClF3N3O3/c1-23(2)30-17-34(24(3)4)28(8)35(18-30)36-15-27(7)26(6)14-31(36)22-45(21-29-12-25(5)13-32(16-29)39(40,41)42)38-43-19-33(20-44-38)48-11-9-10-37(46)47;1-20-6-9-28(29-15-26(33)8-7-22(29)3)24(12-20)19-39(18-23-11-21(2)13-25(14-23)32(34,35)36)31-37-16-27(17-38-31)42-10-4-5-30(40)41/h12-20,23-24H,9-11,21-22H2,1-8H3,(H,46,47);6-9,11-17H,4-5,10,18-19H2,1-3H3,(H,40,41).

What are the key properties of 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 1259.87 g/mol, XLogP of 18.28, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(5-chloro-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-[2-methyl-3,5-di(propan-2-yl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 159885682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).