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

C20H26F4N2O5 — CID 118745128

IUPAC1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O3.C2HF3O2/c1-23-13-17(22)20-8-6-18(7-9-20)14-24-11-10-21(18)12-15-2-4-16(19)5-3-15;3-2(4,5)1(6)7/h2-5H,6-14H2,1H3;(H,6,7)
InChIKeyNIOUPUJGKHHKDW-UHFFFAOYSA-N
MW450.43 g/mol
LogP2.30
Rot. Bonds4

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

1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745128) has the molecular formula C20H26F4N2O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID118745128
Molecular FormulaC20H26F4N2O5
Molecular Weight450.43 g/mol
Exact Mass450.18
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O3.C2HF3O2/c1-23-13-17(22)20-8-6-18(7-9-20)14-24-11-10-21(18)12-15-2-4-16(19)5-3-15;3-2(4,5)1(6)7/h2-5H,6-14H2,1H3;(H,6,7)
InChIKeyNIOUPUJGKHHKDW-UHFFFAOYSA-N
XLogP2.30
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;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
US10927128, Example 95
CID 135374656
1-(2,3-Difluorobenzyl)-3-hydroxy-3-(4-morpholinylmethyl)-2-piperidinone
CID 45193013
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
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
CID 97409240
1-[1-[(4-Fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
CID 97491905

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 118745128) is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;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]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is COCC(=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]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NIOUPUJGKHHKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3.C2HF3O2/c1-23-13-17(22)20-8-6-18(7-9-20)14-24-11-10-21(18)12-15-2-4-16(19)5-3-15;3-2(4,5)1(6)7/h2-5H,6-14H2,1H3;(H,6,7).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).