8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C27H27ClF4N6O — CID 137485323

About 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485323) has the molecular formula C27H27ClF4N6O and a molecular weight of 563.00 g/mol. Its IUPAC name is 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485323
• Molecular Formula: C27H27ClF4N6O
• Molecular Weight: 563.00 g/mol
• Exact Mass: 562.19
• IUPAC Name: 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: COc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C24CC(C(F)(F)F)(C2)C4)C3)CC1
• InChI: InChI=1S/C27H27ClF4N6O/c1-39-21-9-19(29)10-33-24(21)36-6-4-16(5-7-36)23-35-34-22-12-37(26-13-25(14-26,15-26)27(30,31)32)11-17-8-18(28)2-3-20(17)38(22)23/h2-3,8-10,16H,4-7,11-15H2,1H3
• InChIKey: QYLRCTFXQWNNHY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.00
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-1-bicyclo[1.1.1]pentanyl]-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)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485323) is 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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)-1-bicyclo[1.1.1]pentanyl]-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)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1cc(F)cnc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C24CC(C(F)(F)F)(C2)C4)C3)CC1.

What is the InChIKey of 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is QYLRCTFXQWNNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF4N6O/c1-39-21-9-19(29)10-33-24(21)36-6-4-16(5-7-36)23-35-34-22-12-37(26-13-25(14-26,15-26)27(30,31)32)11-17-8-18(28)2-3-20(17)38(22)23/h2-3,8-10,16H,4-7,11-15H2,1H3.

What are the key properties of 8-chloro-1-[1-(5-fluoro-3-methoxy-2-pyridinyl)piperidin-4-yl]-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-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)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 563.00 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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)-1-bicyclo[1.1.1]pentanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).