4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine

C30H34F2N6 — CID 170665313

About 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine

4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 170665313) has the molecular formula C30H34F2N6 and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine
• PubChem CID: 170665313
• Molecular Formula: C30H34F2N6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.28
• IUPAC Name: 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine
• SMILES: CN1CCC(n2c(-c3ccc(C4=CCNCC4)cc3F)nnc2-c2ccc(C3=CCNCC3)cc2F)CC1
• InChI: InChI=1S/C30H34F2N6/c1-37-16-10-24(11-17-37)38-29(25-4-2-22(18-27(25)31)20-6-12-33-13-7-20)35-36-30(38)26-5-3-23(19-28(26)32)21-8-14-34-15-9-21/h2-6,8,18-19,24,33-34H,7,9-17H2,1H3
• InChIKey: BUPUARBDASDWQM-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 58.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine?

The IUPAC name of 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine (CID 170665313) is 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine.

What is the SMILES notation for 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine?

The canonical SMILES for 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine is CN1CCC(n2c(-c3ccc(C4=CCNCC4)cc3F)nnc2-c2ccc(C3=CCNCC3)cc2F)CC1.

What is the InChIKey of 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine?

The InChIKey is BUPUARBDASDWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6/c1-37-16-10-24(11-17-37)38-29(25-4-2-22(18-27(25)31)20-6-12-33-13-7-20)35-36-30(38)26-5-3-23(19-28(26)32)21-8-14-34-15-9-21/h2-6,8,18-19,24,33-34H,7,9-17H2,1H3.

What are the key properties of 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine?

4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 516.64 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 170665313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).