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

C19H24F4N2O4 — CID 118745445

IUPAC1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN2O2.C2HF3O2/c1-14(21)19-8-6-17(7-9-19)13-22-11-10-20(17)12-15-2-4-16(18)5-3-15;3-2(4,5)1(6)7/h2-5H,6-13H2,1H3;(H,6,7)
InChIKeyXHSFSLSTVMQXGO-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.67
Rot. Bonds2

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

1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745445) has the molecular formula C19H24F4N2O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118745445
Molecular FormulaC19H24F4N2O4
Molecular Weight420.40 g/mol
Exact Mass420.17
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN2O2.C2HF3O2/c1-14(21)19-8-6-17(7-9-19)13-22-11-10-20(17)12-15-2-4-16(18)5-3-15;3-2(4,5)1(6)7/h2-5H,6-13H2,1H3;(H,6,7)
InChIKeyXHSFSLSTVMQXGO-UHFFFAOYSA-N
XLogP2.67
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
CID 16192269
US10858373, Example 17
CID 135251270
Ethyl 2-{4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl}butanoate
CID 16027898
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
1-[4-[[2-(Trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 118739445
1-[4-[(4-Fluorophenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 118743488
4-[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]morpholin-3-one
CID 134789752

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118745445) is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;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]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=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]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XHSFSLSTVMQXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2.C2HF3O2/c1-14(21)19-8-6-17(7-9-19)13-22-11-10-20(17)12-15-2-4-16(18)5-3-15;3-2(4,5)1(6)7/h2-5H,6-13H2,1H3;(H,6,7).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.40 g/mol, XLogP of 2.67, 2 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]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).