8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride

C26H27ClF4INO3 — CID 70551099

IUPAC8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride
SMILESCI.Cl.O=C1C=C(c2cccc(C(F)(F)F)c2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C25H23F4NO3.CH3I.ClH/c26-20-8-6-17(7-9-20)22(31)5-2-12-30-13-10-24(11-14-30)21(16-23(32)33-24)18-3-1-4-19(15-18)25(27,28)29;1-2;/h1,3-4,6-9,15-16H,2,5,10-14H2;1H3;1H
InChIKeyXAWFOILLUACUTP-UHFFFAOYSA-N
MW639.86 g/mol
LogP6.76
Rot. Bonds6

About 8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride

8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride (PubChem CID 70551099) has the molecular formula C26H27ClF4INO3 and a molecular weight of 639.86 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride
PubChem CID70551099
Molecular FormulaC26H27ClF4INO3
Molecular Weight639.86 g/mol
Exact Mass639.07
IUPAC Name8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride
SMILESCI.Cl.O=C1C=C(c2cccc(C(F)(F)F)c2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C25H23F4NO3.CH3I.ClH/c26-20-8-6-17(7-9-20)22(31)5-2-12-30-13-10-24(11-14-30)21(16-23(32)33-24)18-3-1-4-19(15-18)25(27,28)29;1-2;/h1,3-4,6-9,15-16H,2,5,10-14H2;1H3;1H
InChIKeyXAWFOILLUACUTP-UHFFFAOYSA-N
XLogP6.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.86
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trifluperidol hydrochloride
CID 11647992
Propionic acid 1-(4-oxo-4-phenyl-butyl)-4-phenyl-piperidin-4-yl ester
CID 424716
Propionic acid 1-[4-(4-fluoro-phenyl)-4-oxo-butyl]-4-phenyl-piperidin-4-yl ester
CID 13869636
Propionic acid 1-[4-(4-fluoro-phenyl)-4-oxo-butyl]-3-methyl-4-phenyl-piperidin-4-yl ester
CID 44299213
[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44299566
[(4S)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44301589
[(3R,4R)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44301815
4-Piperidinol, 1-methyl-4-phenyl-, benzoate, hydrochloride
CID 217407
4-Benzoyl-4-(benzoyloxy)-1-propylpiperidin-1-ium
CID 3054400
Methanone, (4-(benzoyloxy)-1-methyl-4-piperidinyl)phenyl-, conjugate monoacid
CID 3054409
[(4R)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 49824315
1-(3-(4-Fluorobenzoyl)propyl)-3-methyl-4-phenyl-4-propionoxypiperidine
CID 131228

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride?
The IUPAC name of 8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride (CID 70551099) is 8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride.
What is the SMILES notation for 8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride?
The canonical SMILES for 8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride is CI.Cl.O=C1C=C(c2cccc(C(F)(F)F)c2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)O1.
What is the InChIKey of 8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride?
The InChIKey is XAWFOILLUACUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4NO3.CH3I.ClH/c26-20-8-6-17(7-9-20)22(31)5-2-12-30-13-10-24(11-14-30)21(16-23(32)33-24)18-3-1-4-19(15-18)25(27,28)29;1-2;/h1,3-4,6-9,15-16H,2,5,10-14H2;1H3;1H.
What are the key properties of 8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride?
8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride has a molecular weight of 639.86 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)-4-oxobutyl]-4-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one;iodomethane;hydrochloride is sourced from PubChem (CID 70551099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).