5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine

C₃₀H₂₂F₈N₂ — CID 123619779

About 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine

5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine (PubChem CID 123619779) has the molecular formula C₃₀H₂₂F₈N₂ and a molecular weight of 562.50 g/mol. Its IUPAC name is 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine.

Molecular Properties

• Compound Name: 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine
• PubChem CID: 123619779
• Molecular Formula: C₃₀H₂₂F₈N₂
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.17
• IUPAC Name: 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine
• SMILES: CCCC(F)=C(F)c1ccc(-c2cnc(CCc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)nc2)cc1
• InChI: InChI=1S/C30H22F8N2/c1-2-3-23(31)29(35)19-8-6-18(7-9-19)21-15-39-27(40-16-21)11-5-17-4-10-22(24(32)12-17)20-13-25(33)28(26(34)14-20)30(36,37)38/h4,6-10,12-16H,2-3,5,11H2,1H3
• InChIKey: LMPNXPZTJWQOGY-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine?

The IUPAC name of 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine (CID 123619779) is 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine.

What is the SMILES notation for 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine?

The canonical SMILES for 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine is CCCC(F)=C(F)c1ccc(-c2cnc(CCc3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)nc2)cc1.

What is the InChIKey of 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine?

The InChIKey is LMPNXPZTJWQOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F8N2/c1-2-3-23(31)29(35)19-8-6-18(7-9-19)21-15-39-27(40-16-21)11-5-17-4-10-22(24(32)12-17)20-13-25(33)28(26(34)14-20)30(36,37)38/h4,6-10,12-16H,2-3,5,11H2,1H3.

What are the key properties of 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine?

5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine has a molecular weight of 562.50 g/mol, XLogP of 9.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,2-difluoropent-1-enyl)phenyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]ethyl]pyrimidine is sourced from PubChem (CID 123619779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123619779 — identifiers, structure, computed properties (public domain)

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