(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid

C35H35F3N2O4 — CID 147987964

About (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid

(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 147987964) has the molecular formula C35H35F3N2O4 and a molecular weight of 604.67 g/mol. Its IUPAC name is (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
• PubChem CID: 147987964
• Molecular Formula: C35H35F3N2O4
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.25
• IUPAC Name: (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(F)(F)F)cc4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C35H35F3N2O4/c1-2-3-4-5-6-19-44-31-17-13-25(14-18-31)29-22-39-33(40-23-29)27-9-7-24(8-10-27)20-28(34(42)43)21-32(41)26-11-15-30(16-12-26)35(36,37)38/h7-18,22-23,28H,2-6,19-21H2,1H3,(H,42,43)/t28-/m1/s1
• InChIKey: IUMMMKYVBIVGPA-MUUNZHRXSA-N
• XLogP: 8.69
• TPSA: 89.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?

The IUPAC name of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid (CID 147987964) is (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid.

What is the SMILES notation for (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?

The canonical SMILES for (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(F)(F)F)cc4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?

The InChIKey is IUMMMKYVBIVGPA-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H35F3N2O4/c1-2-3-4-5-6-19-44-31-17-13-25(14-18-31)29-22-39-33(40-23-29)27-9-7-24(8-10-27)20-28(34(42)43)21-32(41)26-11-15-30(16-12-26)35(36,37)38/h7-18,22-23,28H,2-6,19-21H2,1H3,(H,42,43)/t28-/m1/s1.

What are the key properties of (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid?

(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 604.67 g/mol, XLogP of 8.69, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 147987964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).