tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C23H23F6N5O3 — CID 123895637

About tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 123895637) has the molecular formula C23H23F6N5O3 and a molecular weight of 531.46 g/mol. Its IUPAC name is tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 123895637
• Molecular Formula: C23H23F6N5O3
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.17
• IUPAC Name: tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2C(C1)C2NC(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C23H23F6N5O3/c1-21(2,3)37-20(36)33-9-15-16(10-33)18(15)31-17(35)4-5-34-11-30-19(32-34)12-6-13(22(24,25)26)8-14(7-12)23(27,28)29/h4-8,11,15-16,18H,9-10H2,1-3H3,(H,31,35)
• InChIKey: KTUWKKBTTHSQBM-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 123895637) is tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2NC(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.

What is the InChIKey of tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is KTUWKKBTTHSQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N5O3/c1-21(2,3)37-20(36)33-9-15-16(10-33)18(15)31-17(35)4-5-34-11-30-19(32-34)12-6-13(22(24,25)26)8-14(7-12)23(27,28)29/h4-8,11,15-16,18H,9-10H2,1-3H3,(H,31,35).

What are the key properties of tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 531.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 123895637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).