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

C33H26F8N2O — CID 58383723

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

5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine (PubChem CID 58383723) has the molecular formula C33H26F8N2O and a molecular weight of 618.57 g/mol. Its IUPAC name is 5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine
• PubChem CID: 58383723
• Molecular Formula: C33H26F8N2O
• Molecular Weight: 618.57 g/mol
• Exact Mass: 618.19
• IUPAC Name: 5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine
• SMILES: C=CCCC1CCC(c2cnc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
• InChI: InChI=1S/C33H26F8N2O/c1-2-3-4-18-5-7-19(8-6-18)22-16-42-32(43-17-22)20-9-10-24(25(34)11-20)21-12-26(35)30(27(36)13-21)33(40,41)44-23-14-28(37)31(39)29(38)15-23/h2,9-19H,1,3-8H2
• InChIKey: FSRSRGIPLXSCAB-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.57
LogP ≤ 5	10.01
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 5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine?

The IUPAC name of 5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine (CID 58383723) is 5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine.

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

The canonical SMILES for 5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine is C=CCCC1CCC(c2cnc(-c3ccc(-c4cc(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 5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine?

The InChIKey is FSRSRGIPLXSCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F8N2O/c1-2-3-4-18-5-7-19(8-6-18)22-16-42-32(43-17-22)20-9-10-24(25(34)11-20)21-12-26(35)30(27(36)13-21)33(40,41)44-23-14-28(37)31(39)29(38)15-23/h2,9-19H,1,3-8H2.

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

5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine has a molecular weight of 618.57 g/mol, XLogP of 10.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine is sourced from PubChem (CID 58383723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).