2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine

C29H24F6N2O — CID 139875614

About 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine

2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine (PubChem CID 139875614) has the molecular formula C29H24F6N2O and a molecular weight of 530.51 g/mol. Its IUPAC name is 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine
• PubChem CID: 139875614
• Molecular Formula: C29H24F6N2O
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.18
• IUPAC Name: 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine
• SMILES: C/C=C/CCc1ccnc(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)n1
• InChI: InChI=1S/C29H24F6N2O/c1-2-3-4-5-22-12-13-36-28(37-22)21-10-11-23-20(16-21)9-8-19(26(23)32)7-6-18-14-24(30)27(25(31)15-18)38-17-29(33,34)35/h2-3,8-16H,4-7,17H2,1H3/b3-2+
• InChIKey: YIIMXOFVCBBCQX-NSCUHMNNSA-N
• XLogP: 7.95
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine?

The IUPAC name of 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine (CID 139875614) is 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine.

What is the SMILES notation for 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine?

The canonical SMILES for 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine is C/C=C/CCc1ccnc(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)n1.

What is the InChIKey of 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine?

The InChIKey is YIIMXOFVCBBCQX-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H24F6N2O/c1-2-3-4-5-22-12-13-36-28(37-22)21-10-11-23-20(16-21)9-8-19(26(23)32)7-6-18-14-24(30)27(25(31)15-18)38-17-29(33,34)35/h2-3,8-16H,4-7,17H2,1H3/b3-2+.

What are the key properties of 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine?

2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine has a molecular weight of 530.51 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-[(E)-pent-3-enyl]pyrimidine is sourced from PubChem (CID 139875614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).