1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid

C20H26F4N2O4 — CID 118745125

IUPAC1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.C2HF3O2/c1-2-17(22)20-9-7-18(8-10-20)14-23-12-11-21(18)13-15-3-5-16(19)6-4-15;3-2(4,5)1(6)7/h3-6H,2,7-14H2,1H3;(H,6,7)
InChIKeyQEDOGSDVZDTGTR-UHFFFAOYSA-N
MW434.43 g/mol
LogP3.06
Rot. Bonds3

About 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid

1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118745125) has the molecular formula C20H26F4N2O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118745125
Molecular FormulaC20H26F4N2O4
Molecular Weight434.43 g/mol
Exact Mass434.18
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.C2HF3O2/c1-2-17(22)20-9-7-18(8-10-20)14-23-12-11-21(18)13-15-3-5-16(19)6-4-15;3-2(4,5)1(6)7/h3-6H,2,7-14H2,1H3;(H,6,7)
InChIKeyQEDOGSDVZDTGTR-UHFFFAOYSA-N
XLogP3.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10421750, Example 27
CID 129053741
US10421750, Example 29
CID 129053743
US10421750, Example 30
CID 129053771
US10421750, Example 28
CID 129053831
Ethyl 2-{4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl}butanoate
CID 16027898
1-(2,3-Difluorobenzyl)-3-hydroxy-3-(4-morpholinylmethyl)-2-piperidinone
CID 45193013
N-[1-(2,5-difluorobenzyl)-4-piperidyl]-N-tetrahydro-2H-pyran-4-ylpropanamide
CID 91906115
N-{1-[(2,3-Difluorophenyl)methyl]piperidin-4-YL}-N-(oxan-4-YL)propanamide
CID 91916242
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone
CID 97396361
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97396362
Cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97396364
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one
CID 97396365

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is QEDOGSDVZDTGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2.C2HF3O2/c1-2-17(22)20-9-7-18(8-10-20)14-23-12-11-21(18)13-15-3-5-16(19)6-4-15;3-2(4,5)1(6)7/h3-6H,2,7-14H2,1H3;(H,6,7).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid?
1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 434.43 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).