tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate

C24H29F3N4O5S — CID 146301240

About tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate (PubChem CID 146301240) has the molecular formula C24H29F3N4O5S and a molecular weight of 542.58 g/mol. Its IUPAC name is tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate
• PubChem CID: 146301240
• Molecular Formula: C24H29F3N4O5S
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.18
• IUPAC Name: tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C2Nc3ccc(C(=O)Nc4cc(F)c(F)c(F)c4)cc3S(O)(O)N2)CC1
• InChI: InChI=1S/C24H29F3N4O5S/c1-24(2,3)36-23(33)31-8-6-13(7-9-31)21-29-18-5-4-14(10-19(18)37(34,35)30-21)22(32)28-15-11-16(25)20(27)17(26)12-15/h4-5,10-13,21,29-30,34-35H,6-9H2,1-3H3,(H,28,32)
• InChIKey: BCTORQLGBFHHPY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 123.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate (CID 146301240) is tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2Nc3ccc(C(=O)Nc4cc(F)c(F)c(F)c4)cc3S(O)(O)N2)CC1.

What is the InChIKey of tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate?

The InChIKey is BCTORQLGBFHHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O5S/c1-24(2,3)36-23(33)31-8-6-13(7-9-31)21-29-18-5-4-14(10-19(18)37(34,35)30-21)22(32)28-15-11-16(25)20(27)17(26)12-15/h4-5,10-13,21,29-30,34-35H,6-9H2,1-3H3,(H,28,32).

What are the key properties of tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate has a molecular weight of 542.58 g/mol, XLogP of 5.37, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146301240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).