9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride

C26H33ClF3N3O3 — CID 158131579

IUPAC9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
SMILESC=C(CN1CC2(CCN(CCc3cccc(CC(C)=O)c3)CC2)OCC1=O)/N=C/C(=C)C(F)(F)F.Cl
InChIInChI=1S/C26H32F3N3O3.ClH/c1-19(26(27,28)29)15-30-20(2)16-32-18-25(35-17-24(32)34)8-11-31(12-9-25)10-7-22-5-4-6-23(14-22)13-21(3)33;/h4-6,14-15H,1-2,7-13,16-18H2,3H3;1H/b30-15+;
InChIKeyQKCOTOMKMRUXIO-FEQJUTTQSA-N
MW528.02 g/mol
LogP4.18
Rot. Bonds9

About 9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride

9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride (PubChem CID 158131579) has the molecular formula C26H33ClF3N3O3 and a molecular weight of 528.02 g/mol. Its IUPAC name is 9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride.

Molecular Properties

Compound Name9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
PubChem CID158131579
Molecular FormulaC26H33ClF3N3O3
Molecular Weight528.02 g/mol
Exact Mass527.22
IUPAC Name9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
SMILESC=C(CN1CC2(CCN(CCc3cccc(CC(C)=O)c3)CC2)OCC1=O)/N=C/C(=C)C(F)(F)F.Cl
InChIInChI=1S/C26H32F3N3O3.ClH/c1-19(26(27,28)29)15-30-20(2)16-32-18-25(35-17-24(32)34)8-11-31(12-9-25)10-7-22-5-4-6-23(14-22)13-21(3)33;/h4-6,14-15H,1-2,7-13,16-18H2,3H3;1H/b30-15+;
InChIKeyQKCOTOMKMRUXIO-FEQJUTTQSA-N
XLogP4.18
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.02
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The IUPAC name of 9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride (CID 158131579) is 9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride.
What is the SMILES notation for 9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The canonical SMILES for 9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride is C=C(CN1CC2(CCN(CCc3cccc(CC(C)=O)c3)CC2)OCC1=O)/N=C/C(=C)C(F)(F)F.Cl.
What is the InChIKey of 9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The InChIKey is QKCOTOMKMRUXIO-FEQJUTTQSA-N. The full InChI is InChI=1S/C26H32F3N3O3.ClH/c1-19(26(27,28)29)15-30-20(2)16-32-18-25(35-17-24(32)34)8-11-31(12-9-25)10-7-22-5-4-6-23(14-22)13-21(3)33;/h4-6,14-15H,1-2,7-13,16-18H2,3H3;1H/b30-15+;.
What are the key properties of 9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride has a molecular weight of 528.02 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-(2-oxopropyl)phenyl]ethyl]-4-[2-[2-(trifluoromethyl)prop-2-enylideneamino]prop-2-enyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride is sourced from PubChem (CID 158131579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).