2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine

C34H21F9N2O — CID 58383440

About 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine

2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine (PubChem CID 58383440) has the molecular formula C34H21F9N2O and a molecular weight of 644.54 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
• PubChem CID: 58383440
• Molecular Formula: C34H21F9N2O
• Molecular Weight: 644.54 g/mol
• Exact Mass: 644.15
• IUPAC Name: 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
• SMILES: C/C=C/CCc1cnc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C34H21F9N2O/c1-2-3-4-5-18-16-44-33(45-17-18)19-6-8-23(25(35)10-19)20-11-27(37)31(28(38)12-20)34(42,43)46-22-7-9-24(26(36)15-22)21-13-29(39)32(41)30(40)14-21/h2-3,6-17H,4-5H2,1H3/b3-2+
• InChIKey: NXXMEHGOBBGFCO-NSCUHMNNSA-N
• XLogP: 10.09
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.54
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?

The IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine (CID 58383440) is 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine.

What is the SMILES notation for 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?

The canonical SMILES for 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine is C/C=C/CCc1cnc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?

The InChIKey is NXXMEHGOBBGFCO-NSCUHMNNSA-N. The full InChI is InChI=1S/C34H21F9N2O/c1-2-3-4-5-18-16-44-33(45-17-18)19-6-8-23(25(35)10-19)20-11-27(37)31(28(38)12-20)34(42,43)46-22-7-9-24(26(36)15-22)21-13-29(39)32(41)30(40)14-21/h2-3,6-17H,4-5H2,1H3/b3-2+.

What are the key properties of 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine?

2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine has a molecular weight of 644.54 g/mol, XLogP of 10.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine is sourced from PubChem (CID 58383440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).