8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C26H33F10N3O7 — CID 118747190

IUPAC8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C2COC3(CCN(Cc4ccc(F)cc4)CC3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30FN3O.3C2HF3O2/c1-22-10-12-24(13-11-22)19-14-20(25-16-19)6-8-23(9-7-20)15-17-2-4-18(21)5-3-17;3*3-2(4,5)1(6)7/h2-5,19H,6-16H2,1H3;3*(H,6,7)
InChIKeyUCMRAWUNJHADOF-UHFFFAOYSA-N
MW689.54 g/mol
LogP4.10
Rot. Bonds3

About 8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747190) has the molecular formula C26H33F10N3O7 and a molecular weight of 689.54 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747190
Molecular FormulaC26H33F10N3O7
Molecular Weight689.54 g/mol
Exact Mass689.22
IUPAC Name8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C2COC3(CCN(Cc4ccc(F)cc4)CC3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30FN3O.3C2HF3O2/c1-22-10-12-24(13-11-22)19-14-20(25-16-19)6-8-23(9-7-20)15-17-2-4-18(21)5-3-17;3*3-2(4,5)1(6)7/h2-5,19H,6-16H2,1H3;3*(H,6,7)
InChIKeyUCMRAWUNJHADOF-UHFFFAOYSA-N
XLogP4.10
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.54
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022005
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118746817
8-[(4-Fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 118747191
8-[(4-Ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745368
3-Ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742390
[4-[(4-Methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853
1-[4-[(4-Fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743487
8-[(2-Fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743844
3-Ethoxy-8-[(3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743997
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118745445
4-[(4-Methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746581
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 118747190) is 8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is CN1CCN(C2COC3(CCN(Cc4ccc(F)cc4)CC3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UCMRAWUNJHADOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O.3C2HF3O2/c1-22-10-12-24(13-11-22)19-14-20(25-16-19)6-8-23(9-7-20)15-17-2-4-18(21)5-3-17;3*3-2(4,5)1(6)7/h2-5,19H,6-16H2,1H3;3*(H,6,7).
What are the key properties of 8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 689.54 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).