tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

C33H36ClF3N6O5S — CID 169172378

About tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 169172378) has the molecular formula C33H36ClF3N6O5S and a molecular weight of 721.20 g/mol. Its IUPAC name is tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
• PubChem CID: 169172378
• Molecular Formula: C33H36ClF3N6O5S
• Molecular Weight: 721.20 g/mol
• Exact Mass: 720.21
• IUPAC Name: tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CN(c3cccc(C(=O)Nc4ccc(S(=O)(=O)N5CCN(c6cc(C(F)(F)F)cc(Cl)n6)CC5)cc4)c3)CC21
• InChI: InChI=1S/C33H36ClF3N6O5S/c1-32(2,3)48-31(45)43-19-22-18-41(20-27(22)43)25-6-4-5-21(15-25)30(44)38-24-7-9-26(10-8-24)49(46,47)42-13-11-40(12-14-42)29-17-23(33(35,36)37)16-28(34)39-29/h4-10,15-17,22,27H,11-14,18-20H2,1-3H3,(H,38,44)
• InChIKey: SUABFIHUDMRMPW-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 115.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.20
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (CID 169172378) is tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is CC(C)(C)OC(=O)N1CC2CN(c3cccc(C(=O)Nc4ccc(S(=O)(=O)N5CCN(c6cc(C(F)(F)F)cc(Cl)n6)CC5)cc4)c3)CC21.

What is the InChIKey of tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?

The InChIKey is SUABFIHUDMRMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N6O5S/c1-32(2,3)48-31(45)43-19-22-18-41(20-27(22)43)25-6-4-5-21(15-25)30(44)38-24-7-9-26(10-8-24)49(46,47)42-13-11-40(12-14-42)29-17-23(33(35,36)37)16-28(34)39-29/h4-10,15-17,22,27H,11-14,18-20H2,1-3H3,(H,38,44).

What are the key properties of tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?

tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 721.20 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 169172378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).