5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine

C26H24F4N6 — CID 159844312

About 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine

5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine (PubChem CID 159844312) has the molecular formula C26H24F4N6 and a molecular weight of 496.51 g/mol. Its IUPAC name is 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
• PubChem CID: 159844312
• Molecular Formula: C26H24F4N6
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.20
• IUPAC Name: 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
• SMILES: Fc1c(CCc2cccc(Cn3cncn3)c2)ncnc1N1CCCC1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H24F4N6/c27-24-22(11-6-18-3-1-4-19(13-18)14-35-17-31-15-34-35)32-16-33-25(24)36-12-2-5-23(36)20-7-9-21(10-8-20)26(28,29)30/h1,3-4,7-10,13,15-17,23H,2,5-6,11-12,14H2
• InChIKey: NPCFGGMBZLXJPX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine?

The IUPAC name of 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine (CID 159844312) is 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine.

What is the SMILES notation for 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine?

The canonical SMILES for 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine is Fc1c(CCc2cccc(Cn3cncn3)c2)ncnc1N1CCCC1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine?

The InChIKey is NPCFGGMBZLXJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6/c27-24-22(11-6-18-3-1-4-19(13-18)14-35-17-31-15-34-35)32-16-33-25(24)36-12-2-5-23(36)20-7-9-21(10-8-20)26(28,29)30/h1,3-4,7-10,13,15-17,23H,2,5-6,11-12,14H2.

What are the key properties of 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine?

5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine has a molecular weight of 496.51 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 159844312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).