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

C25H25ClF6N6O — CID 137486039

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

8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486039) has the molecular formula C25H25ClF6N6O and a molecular weight of 574.96 g/mol. Its IUPAC name is 8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137486039
• Molecular Formula: C25H25ClF6N6O
• Molecular Weight: 574.96 g/mol
• Exact Mass: 574.17
• IUPAC Name: 8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: COc1ccc(C(F)(F)F)nc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C(C)C(F)(F)F)C3)CC1
• InChI: InChI=1S/C25H25ClF6N6O/c1-14(24(27,28)29)37-12-16-11-17(26)3-4-18(16)38-21(13-37)34-35-22(38)15-7-9-36(10-8-15)23-19(39-2)5-6-20(33-23)25(30,31)32/h3-6,11,14-15H,7-10,12-13H2,1-2H3
• InChIKey: TUNGUDCTIMPFFF-UHFFFAOYSA-N
• XLogP: 5.99
• 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	574.96
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486039) is 8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

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

The canonical SMILES for 8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1ccc(C(F)(F)F)nc1N1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C(C)C(F)(F)F)C3)CC1.

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

The InChIKey is TUNGUDCTIMPFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF6N6O/c1-14(24(27,28)29)37-12-16-11-17(26)3-4-18(16)38-21(13-37)34-35-22(38)15-7-9-36(10-8-15)23-19(39-2)5-6-20(33-23)25(30,31)32/h3-6,11,14-15H,7-10,12-13H2,1-2H3.

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

8-chloro-1-[1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 574.96 g/mol, XLogP of 5.99, 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-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137486039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).