tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide

C33H36F3N3O6 — CID 162263749

About tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide

tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide (PubChem CID 162263749) has the molecular formula C33H36F3N3O6 and a molecular weight of 627.66 g/mol. Its IUPAC name is tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide.

Molecular Properties

• Compound Name: tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide
• PubChem CID: 162263749
• Molecular Formula: C33H36F3N3O6
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.26
• IUPAC Name: tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nn(C(c3ccccc3)c3ccccc3)c3c2C(C(F)(F)F)C(C)(O)C(=O)C3)CC1.O=C=O
• InChI: InChI=1S/C32H36F3N3O4.CO2/c1-30(2,3)42-29(40)37-17-15-20(16-18-37)26-25-23(19-24(39)31(4,41)28(25)32(33,34)35)38(36-26)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;2-1-3/h5-14,20,27-28,41H,15-19H2,1-4H3
• InChIKey: ZZPNREPINYSVDD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 118.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide?

The IUPAC name of tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide (CID 162263749) is tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide.

What is the SMILES notation for tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide?

The canonical SMILES for tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide is CC(C)(C)OC(=O)N1CCC(c2nn(C(c3ccccc3)c3ccccc3)c3c2C(C(F)(F)F)C(C)(O)C(=O)C3)CC1.O=C=O.

What is the InChIKey of tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide?

The InChIKey is ZZPNREPINYSVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O4.CO2/c1-30(2,3)42-29(40)37-17-15-20(16-18-37)26-25-23(19-24(39)31(4,41)28(25)32(33,34)35)38(36-26)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;2-1-3/h5-14,20,27-28,41H,15-19H2,1-4H3;.

What are the key properties of tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide?

tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide has a molecular weight of 627.66 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-benzhydryl-5-hydroxy-5-methyl-6-oxo-4-(trifluoromethyl)-4,7-dihydroindazol-3-yl]piperidine-1-carboxylate;carbon dioxide is sourced from PubChem (CID 162263749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).