cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C21H26F4N2O3 — CID 118742350

IUPACcyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCC2(CCCN2Cc2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O.C2HF3O2/c20-17-6-2-15(3-7-17)14-22-11-1-8-19(22)9-12-21(13-10-19)18(23)16-4-5-16;3-2(4,5)1(6)7/h2-3,6-7,16H,1,4-5,8-14H2;(H,6,7)
InChIKeyQMRRNBLZTMBQPO-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.83
Rot. Bonds3

About cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742350) has the molecular formula C21H26F4N2O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118742350
Molecular FormulaC21H26F4N2O3
Molecular Weight430.44 g/mol
Exact Mass430.19
IUPAC Namecyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCC2(CCCN2Cc2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O.C2HF3O2/c20-17-6-2-15(3-7-17)14-22-11-1-8-19(22)9-12-21(13-10-19)18(23)16-4-5-16;3-2(4,5)1(6)7/h2-3,6-7,16H,1,4-5,8-14H2;(H,6,7)
InChIKeyQMRRNBLZTMBQPO-UHFFFAOYSA-N
XLogP3.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Fluorobenzyl)-3-(1-pyrrolidinylcarbonyl)piperidine oxalate
CID 2933676
[1-(2-Fluorobenzyl)piperidin-4-yl](pyrrolidin-1-yl)methanone
CID 883953
[1-(3-Fluorobenzyl)piperidin-3-yl](pyrrolidin-1-yl)methanone
CID 5154601
1-[(2-Fluorophenyl)methyl]-4-(2-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 46110016
[2-(1-Benzylpiperidin-4-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51097802
(3S*,5R*)-1-(2,4-difluorobenzyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid
CID 56873893
Cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97396970
8-(Cyclopent-3-ene-1-carbonyl)-1-[(3-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97493952
1-(Cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one
CID 118742286
[1-(4-Fluorobenzyl)piperidin-4-yl](pyrrolidin-1-yl)methanone
CID 883954
1-(2-Fluorobenzyl)-3-(1-pyrrolidinylcarbonyl)piperidine
CID 2933677
1-[(2-fluorophenyl)methyl]-8-[(E)-2-methylbut-2-enyl]-1,8-diazaspiro[4.5]decan-2-one
CID 42212916

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 118742350) is cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC1)N1CCC2(CCCN2Cc2ccc(F)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QMRRNBLZTMBQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O.C2HF3O2/c20-17-6-2-15(3-7-17)14-22-11-1-8-19(22)9-12-21(13-10-19)18(23)16-4-5-16;3-2(4,5)1(6)7/h2-3,6-7,16H,1,4-5,8-14H2;(H,6,7).
What are the key properties of cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).