(E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

C22H24F3N7O2 — CID 90646670

About (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 90646670) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 90646670
• Molecular Formula: C22H24F3N7O2
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.19
• IUPAC Name: (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: CCc1nnc(C2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)CC2)o1
• InChI: InChI=1S/C22H24F3N7O2/c1-3-19-27-28-21(34-19)16-8-10-31(11-9-16)20(33)7-5-15-4-6-18(22(23,24)25)12-17(15)13-32-29-14(2)26-30-32/h4-7,12,16H,3,8-11,13H2,1-2H3/b7-5+
• InChIKey: DCHBTPYKJLXTMC-FNORWQNLSA-N
• XLogP: 3.41
• TPSA: 102.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 90646670) is (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-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-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is CCc1nnc(C2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)CC2)o1.

What is the InChIKey of (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is DCHBTPYKJLXTMC-FNORWQNLSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-3-19-27-28-21(34-19)16-8-10-31(11-9-16)20(33)7-5-15-4-6-18(22(23,24)25)12-17(15)13-32-29-14(2)26-30-32/h4-7,12,16H,3,8-11,13H2,1-2H3/b7-5+.

What are the key properties of (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

(E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 475.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 90646670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).