9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C23H28F3N3O2 — CID 155239806

IUPAC9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CCN1CCC2(CC1)CN(c1ccc(C(F)(F)F)nc1)C(=O)C(C)O2
InChIInChI=1S/C23H28F3N3O2/c1-4-6-18(5-2)9-12-28-13-10-22(11-14-28)16-29(21(30)17(3)31-22)19-7-8-20(27-15-19)23(24,25)26/h4-8,15,17H,1-2,9-14,16H2,3H3/b18-6+
InChIKeyZTFGUEJSDUFMAA-NGYBGAFCSA-N
MW435.49 g/mol
LogP4.38
Rot. Bonds6

About 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 155239806) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID155239806
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC=C/C=C(\C=C)CCN1CCC2(CC1)CN(c1ccc(C(F)(F)F)nc1)C(=O)C(C)O2
InChIInChI=1S/C23H28F3N3O2/c1-4-6-18(5-2)9-12-28-13-10-22(11-14-28)16-29(21(30)17(3)31-22)19-7-8-20(27-15-19)23(24,25)26/h4-8,15,17H,1-2,9-14,16H2,3H3/b18-6+
InChIKeyZTFGUEJSDUFMAA-NGYBGAFCSA-N
XLogP4.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 155239806) is 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is C=C/C=C(\C=C)CCN1CCC2(CC1)CN(c1ccc(C(F)(F)F)nc1)C(=O)C(C)O2.
What is the InChIKey of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZTFGUEJSDUFMAA-NGYBGAFCSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-4-6-18(5-2)9-12-28-13-10-22(11-14-28)16-29(21(30)17(3)31-22)19-7-8-20(27-15-19)23(24,25)26/h4-8,15,17H,1-2,9-14,16H2,3H3/b18-6+.
What are the key properties of 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 435.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3Z)-3-ethenylhexa-3,5-dienyl]-2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 155239806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).