[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C24H26F6N4O2 — CID 140700444

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 140700444) has the molecular formula C24H26F6N4O2 and a molecular weight of 516.49 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 140700444
• Molecular Formula: C24H26F6N4O2
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.20
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: CC1C=C(c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC(C)N1
• InChI: InChI=1S/C24H26F6N4O2/c1-14-6-17(7-15(2)31-14)21-11-20-12-33(4-3-5-34(20)32-21)22(35)36-13-16-8-18(23(25,26)27)10-19(9-16)24(28,29)30/h6,8-11,14-15,31H,3-5,7,12-13H2,1-2H3
• InChIKey: VMXIWXKAIYPCFG-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 140700444) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC1C=C(c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC(C)N1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is VMXIWXKAIYPCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N4O2/c1-14-6-17(7-15(2)31-14)21-11-20-12-33(4-3-5-34(20)32-21)22(35)36-13-16-8-18(23(25,26)27)10-19(9-16)24(28,29)30/h6,8-11,14-15,31H,3-5,7,12-13H2,1-2H3.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 516.49 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 140700444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).