2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine

C30H12F10N2O — CID 138458277

About 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine

2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine (PubChem CID 138458277) has the molecular formula C30H12F10N2O and a molecular weight of 606.42 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine
• PubChem CID: 138458277
• Molecular Formula: C30H12F10N2O
• Molecular Weight: 606.42 g/mol
• Exact Mass: 606.08
• IUPAC Name: 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine
• SMILES: Fc1cc2cc(OC(F)(F)c3c(F)cc(-c4ccc(-c5ncccn5)cc4)cc3F)cc(F)c2c(F)c1C#CC(F)(F)F
• InChI: InChI=1S/C30H12F10N2O/c31-21-13-18-10-19(14-22(32)25(18)27(35)20(21)6-7-29(36,37)38)43-30(39,40)26-23(33)11-17(12-24(26)34)15-2-4-16(5-3-15)28-41-8-1-9-42-28/h1-5,8-14H
• InChIKey: JBDGFYGXIHOTMG-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.42
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine?

The IUPAC name of 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine (CID 138458277) is 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine.

What is the SMILES notation for 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine?

The canonical SMILES for 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine is Fc1cc2cc(OC(F)(F)c3c(F)cc(-c4ccc(-c5ncccn5)cc4)cc3F)cc(F)c2c(F)c1C#CC(F)(F)F.

What is the InChIKey of 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine?

The InChIKey is JBDGFYGXIHOTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F10N2O/c31-21-13-18-10-19(14-22(32)25(18)27(35)20(21)6-7-29(36,37)38)43-30(39,40)26-23(33)11-17(12-24(26)34)15-2-4-16(5-3-15)28-41-8-1-9-42-28/h1-5,8-14H.

What are the key properties of 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine?

2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine has a molecular weight of 606.42 g/mol, XLogP of 8.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxymethyl]-3,5-difluorophenyl]phenyl]pyrimidine is sourced from PubChem (CID 138458277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).