2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine

C34H22F10N2O — CID 58383539

About 2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine

2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine (PubChem CID 58383539) has the molecular formula C34H22F10N2O and a molecular weight of 664.54 g/mol. Its IUPAC name is 2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
• PubChem CID: 58383539
• Molecular Formula: C34H22F10N2O
• Molecular Weight: 664.54 g/mol
• Exact Mass: 664.16
• IUPAC Name: 2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
• SMILES: CCCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C34H22F10N2O/c1-2-3-4-5-17-15-45-33(46-16-17)20-12-26(38)31(27(39)13-20)34(43,44)47-21-6-7-22(23(35)14-21)18-8-24(36)30(25(37)9-18)19-10-28(40)32(42)29(41)11-19/h6-16H,2-5H2,1H3
• InChIKey: XOQRMEAGFNRUOK-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.54
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?

The IUPAC name of 2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine (CID 58383539) is 2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine.

What is the SMILES notation for 2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?

The canonical SMILES for 2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(-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-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?

The InChIKey is XOQRMEAGFNRUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F10N2O/c1-2-3-4-5-17-15-45-33(46-16-17)20-12-26(38)31(27(39)13-20)34(43,44)47-21-6-7-22(23(35)14-21)18-8-24(36)30(25(37)9-18)19-10-28(40)32(42)29(41)11-19/h6-16H,2-5H2,1H3.

What are the key properties of 2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?

2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine has a molecular weight of 664.54 g/mol, XLogP of 10.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 58383539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).