8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C25H25ClF4N6O2 — CID 137485826

About 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485826) has the molecular formula C25H25ClF4N6O2 and a molecular weight of 552.96 g/mol. Its IUPAC name is 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485826
• Molecular Formula: C25H25ClF4N6O2
• Molecular Weight: 552.96 g/mol
• Exact Mass: 552.17
• IUPAC Name: 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: COc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2(C(F)(F)F)COC2)C3)CC1
• InChI: InChI=1S/C25H25ClF4N6O2/c1-37-20-9-18(27)10-31-23(20)34-6-4-15(5-7-34)22-33-32-21-12-35(24(13-38-14-24)25(28,29)30)11-16-8-17(26)2-3-19(16)36(21)22/h2-3,8-10,15H,4-7,11-14H2,1H3
• InChIKey: LTPSCGZUTYMWIP-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 68.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.96
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485826) is 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C2(C(F)(F)F)COC2)C3)CC1.

What is the InChIKey of 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is LTPSCGZUTYMWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N6O2/c1-37-20-9-18(27)10-31-23(20)34-6-4-15(5-7-34)22-33-32-21-12-35(24(13-38-14-24)25(28,29)30)11-16-8-17(26)2-3-19(16)36(21)22/h2-3,8-10,15H,4-7,11-14H2,1H3.

What are the key properties of 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 552.96 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).