tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate

C22H27F3N6O3 — CID 90646386

About tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 90646386) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
• PubChem CID: 90646386
• Molecular Formula: C22H27F3N6O3
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.21
• IUPAC Name: tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
• SMILES: Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C22H27F3N6O3/c1-15-26-28-31(27-15)14-17-13-18(22(23,24)25)7-5-16(17)6-8-19(32)29-9-11-30(12-10-29)20(33)34-21(2,3)4/h5-8,13H,9-12,14H2,1-4H3/b8-6+
• InChIKey: GLDXKLUXMGFURA-SOFGYWHQSA-N
• XLogP: 3.14
• TPSA: 93.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate (CID 90646386) is tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate is Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?

The InChIKey is GLDXKLUXMGFURA-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H27F3N6O3/c1-15-26-28-31(27-15)14-17-13-18(22(23,24)25)7-5-16(17)6-8-19(32)29-9-11-30(12-10-29)20(33)34-21(2,3)4/h5-8,13H,9-12,14H2,1-4H3/b8-6+.

What are the key properties of tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?

tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 480.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 90646386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).