(E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

C26H33F3N8O — CID 144775309

About (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 144775309) has the molecular formula C26H33F3N8O and a molecular weight of 530.60 g/mol. Its IUPAC name is (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 144775309
• Molecular Formula: C26H33F3N8O
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.27
• IUPAC Name: (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: C/N=C(C)/C(CN1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1)=N\C1CCC1
• InChI: InChI=1S/C26H33F3N8O/c1-18(30-3)24(31-23-5-4-6-23)17-35-11-13-36(14-12-35)25(38)10-8-20-7-9-22(26(27,28)29)15-21(20)16-37-33-19(2)32-34-37/h7-10,15,23H,4-6,11-14,16-17H2,1-3H3/b10-8+,30-18+,31-24-
• InChIKey: FBSJGNYDNWOHBL-XHAPBABPSA-N
• XLogP: 3.29
• TPSA: 91.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 144775309) is (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is C/N=C(C)/C(CN1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1)=N\C1CCC1.

What is the InChIKey of (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is FBSJGNYDNWOHBL-XHAPBABPSA-N. The full InChI is InChI=1S/C26H33F3N8O/c1-18(30-3)24(31-23-5-4-6-23)17-35-11-13-36(14-12-35)25(38)10-8-20-7-9-22(26(27,28)29)15-21(20)16-37-33-19(2)32-34-37/h7-10,15,23H,4-6,11-14,16-17H2,1-3H3/b10-8+,30-18+,31-24-.

What are the key properties of (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

(E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 530.60 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(2-cyclobutylimino-3-methyliminobutyl)piperazin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 144775309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).