tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate

C22H23F6N5O3 — CID 129136164

About tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 129136164) has the molecular formula C22H23F6N5O3 and a molecular weight of 519.45 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate
• PubChem CID: 129136164
• Molecular Formula: C22H23F6N5O3
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.17
• IUPAC Name: tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1
• InChI: InChI=1S/C22H23F6N5O3/c1-20(2,3)36-19(35)32-8-6-31(7-9-32)17(34)4-5-33-13-29-18(30-33)14-10-15(21(23,24)25)12-16(11-14)22(26,27)28/h4-5,10-13H,6-9H2,1-3H3/b5-4-
• InChIKey: CTPMKBDYBQUGLU-PLNGDYQASA-N
• XLogP: 4.53
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
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 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate (CID 129136164) is tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.

What is the InChIKey of tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate?

The InChIKey is CTPMKBDYBQUGLU-PLNGDYQASA-N. The full InChI is InChI=1S/C22H23F6N5O3/c1-20(2,3)36-19(35)32-8-6-31(7-9-32)17(34)4-5-33-13-29-18(30-33)14-10-15(21(23,24)25)12-16(11-14)22(26,27)28/h4-5,10-13H,6-9H2,1-3H3/b5-4-.

What are the key properties of tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate?

tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 519.45 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 129136164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).