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

C21H26F4N2O4 — CID 118745150

IUPACcyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O2.C2HF3O2/c20-17-5-1-15(2-6-17)13-22-11-12-24-14-19(22)7-9-21(10-8-19)18(23)16-3-4-16;3-2(4,5)1(6)7/h1-2,5-6,16H,3-4,7-14H2;(H,6,7)
InChIKeyFMOKBNIZQQBLHV-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.06
Rot. Bonds3

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

cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745150) has the molecular formula C21H26F4N2O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118745150
Molecular FormulaC21H26F4N2O4
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Namecyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O2.C2HF3O2/c20-17-5-1-15(2-6-17)13-22-11-12-24-14-19(22)7-9-21(10-8-19)18(23)16-3-4-16;3-2(4,5)1(6)7/h1-2,5-6,16H,3-4,7-14H2;(H,6,7)
InChIKeyFMOKBNIZQQBLHV-UHFFFAOYSA-N
XLogP3.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-Fluorobenzyl)piperidin-4-yl](morpholin-4-yl)methanone
CID 4428438
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
Cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 118742350
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]-(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
Cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 118743521

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 118745150) is cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC1)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FMOKBNIZQQBLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O2.C2HF3O2/c20-17-5-1-15(2-6-17)13-22-11-12-24-14-19(22)7-9-21(10-8-19)18(23)16-3-4-16;3-2(4,5)1(6)7/h1-2,5-6,16H,3-4,7-14H2;(H,6,7).
What are the key properties of cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.44 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 cyclopropyl-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).