2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine

C38H36F8N2O — CID 76772398

About 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine (PubChem CID 76772398) has the molecular formula C38H36F8N2O and a molecular weight of 688.70 g/mol. Its IUPAC name is 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
• PubChem CID: 76772398
• Molecular Formula: C38H36F8N2O
• Molecular Weight: 688.70 g/mol
• Exact Mass: 688.27
• IUPAC Name: 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
• SMILES: CCCCCC1CCC(c2cnc(-c3ccc(CCC=Cc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
• InChI: InChI=1S/C38H36F8N2O/c1-2-3-4-7-23-10-12-25(13-11-23)28-21-47-37(48-22-28)27-15-14-26(30(39)18-27)9-6-5-8-24-16-31(40)35(32(41)17-24)38(45,46)49-29-19-33(42)36(44)34(43)20-29/h5,8,14-23,25H,2-4,6-7,9-13H2,1H3
• InChIKey: RPZSOEFHAXHYPF-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.70
LogP ≤ 5	11.61
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-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?

The IUPAC name of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine (CID 76772398) is 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine.

What is the SMILES notation for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?

The canonical SMILES for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine is CCCCCC1CCC(c2cnc(-c3ccc(CCC=Cc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.

What is the InChIKey of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?

The InChIKey is RPZSOEFHAXHYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F8N2O/c1-2-3-4-7-23-10-12-25(13-11-23)28-21-47-37(48-22-28)27-15-14-26(30(39)18-27)9-6-5-8-24-16-31(40)35(32(41)17-24)38(45,46)49-29-19-33(42)36(44)34(43)20-29/h5,8,14-23,25H,2-4,6-7,9-13H2,1H3.

What are the key properties of 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine has a molecular weight of 688.70 g/mol, XLogP of 11.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]but-3-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine is sourced from PubChem (CID 76772398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).