1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid

C22H30F4N2O4 — CID 118745127

IUPAC1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29FN2O2.C2HF3O2/c1-16(2)13-19(24)22-9-7-20(8-10-22)15-25-12-11-23(20)14-17-3-5-18(21)6-4-17;3-2(4,5)1(6)7/h3-6,16H,7-15H2,1-2H3;(H,6,7)
InChIKeyBJZXSNOIHUMFNW-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.70
Rot. Bonds4

About 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid

1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118745127) has the molecular formula C22H30F4N2O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-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]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118745127
Molecular FormulaC22H30F4N2O4
Molecular Weight462.48 g/mol
Exact Mass462.21
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29FN2O2.C2HF3O2/c1-16(2)13-19(24)22-9-7-20(8-10-22)15-25-12-11-23(20)14-17-3-5-18(21)6-4-17;3-2(4,5)1(6)7/h3-6,16H,7-15H2,1-2H3;(H,6,7)
InChIKeyBJZXSNOIHUMFNW-UHFFFAOYSA-N
XLogP3.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Ethyl 1-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)-4-piperidinecarboxylate
CID 24817098
US10421750, Example 27
CID 129053741
US10421750, Example 29
CID 129053743
US10421750, Example 30
CID 129053771
US10421750, Example 28
CID 129053831
[1-(2-Fluorobenzyl)piperidin-4-yl](morpholin-4-yl)methanone
CID 4428438
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
1-(2,3-Difluorobenzyl)-3-hydroxy-3-{[4-(methoxymethyl)-1-piperidinyl]methyl}-2-piperidinone
CID 45245093
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-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]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid (CID 118745127) is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-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]-3-methylbutan-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]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid is CC(C)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]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is BJZXSNOIHUMFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2.C2HF3O2/c1-16(2)13-19(24)22-9-7-20(8-10-22)15-25-12-11-23(20)14-17-3-5-18(21)6-4-17;3-2(4,5)1(6)7/h3-6,16H,7-15H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?
1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 462.48 g/mol, XLogP of 3.70, 4 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]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).