[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-piperidin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C49H62F6N8O6 — CID 161067953

About [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-piperidin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-piperidin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 161067953) has the molecular formula C49H62F6N8O6 and a molecular weight of 973.07 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-piperidin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-piperidin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 161067953
• Molecular Formula: C49H62F6N8O6
• Molecular Weight: 973.07 g/mol
• Exact Mass: 972.47
• IUPAC Name: [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-piperidin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: Cc1cc(COC(=O)N2CCCn3nc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3C2)cc(C(F)(F)F)c1.Cc1cc(COC(=O)N2CCCn3nc(C4CCNCC4)cc3C2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H35F3N4O4.C22H27F3N4O2/c1-18-12-19(14-21(13-18)27(28,29)30)17-37-24(35)33-8-5-9-34-22(16-33)15-23(31-34)20-6-10-32(11-7-20)25(36)38-26(2,3)4;1-15-9-16(11-18(10-15)22(23,24)25)14-31-21(30)28-7-2-8-29-19(13-28)12-20(27-29)17-3-5-26-6-4-17/h12-15,20H,5-11,16-17H2,1-4H3;9-12,17,26H,2-8,13-14H2,1H3
• InChIKey: UEGYKPTWTDCAID-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 136.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.07
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-piperidin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 161067953) is [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-piperidin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

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

The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-piperidin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(COC(=O)N2CCCn3nc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3C2)cc(C(F)(F)F)c1.Cc1cc(COC(=O)N2CCCn3nc(C4CCNCC4)cc3C2)cc(C(F)(F)F)c1.

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

The InChIKey is UEGYKPTWTDCAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O4.C22H27F3N4O2/c1-18-12-19(14-21(13-18)27(28,29)30)17-37-24(35)33-8-5-9-34-22(16-33)15-23(31-34)20-6-10-32(11-7-20)25(36)38-26(2,3)4;1-15-9-16(11-18(10-15)22(23,24)25)14-31-21(30)28-7-2-8-29-19(13-28)12-20(27-29)17-3-5-26-6-4-17/h12-15,20H,5-11,16-17H2,1-4H3;9-12,17,26H,2-8,13-14H2,1H3.

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

[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-piperidin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 973.07 g/mol, XLogP of 10.09, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl 2-piperidin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 161067953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).