4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C25H34F6N2O6 — CID 118746581

IUPAC4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOC3(CCN(CC4CCOC4)CC3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O2.2C2HF3O2/c1-18-2-4-19(5-3-18)14-23-11-13-25-21(17-23)7-9-22(10-8-21)15-20-6-12-24-16-20;2*3-2(4,5)1(6)7/h2-5,20H,6-17H2,1H3;2*(H,6,7)
InChIKeyRMEQPCWLFCCBQC-UHFFFAOYSA-N
MW572.54 g/mol
LogP3.96
Rot. Bonds4

About 4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746581) has the molecular formula C25H34F6N2O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746581
Molecular FormulaC25H34F6N2O6
Molecular Weight572.54 g/mol
Exact Mass572.23
IUPAC Name4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCOC3(CCN(CC4CCOC4)CC3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O2.2C2HF3O2/c1-18-2-4-19(5-3-18)14-23-11-13-25-21(17-23)7-9-22(10-8-21)15-20-6-12-24-16-20;2*3-2(4,5)1(6)7/h2-5,20H,6-17H2,1H3;2*(H,6,7)
InChIKeyRMEQPCWLFCCBQC-UHFFFAOYSA-N
XLogP3.96
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-Methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118746582
8-[(4-Ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745368
Cyclopent-3-en-1-yl-[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 118742844
[4-[(4-Methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853
[4-[(4-Methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742877
1-[4-[(4-Fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743487
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118745125
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
CID 118745127
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
CID 118745151
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118745445
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
8-[(4-Fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747190

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746581) is 4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCOC3(CCN(CC4CCOC4)CC3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RMEQPCWLFCCBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2.2C2HF3O2/c1-18-2-4-19(5-3-18)14-23-11-13-25-21(17-23)7-9-22(10-8-21)15-20-6-12-24-16-20;2*3-2(4,5)1(6)7/h2-5,20H,6-17H2,1H3;2*(H,6,7).
What are the key properties of 4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).