cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid

C23H30F4N2O3 — CID 118743504

IUPACcyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCC1)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29FN2O.C2HF3O2/c22-19-6-1-3-17(15-19)16-23-11-7-21(8-12-23)9-13-24(14-10-21)20(25)18-4-2-5-18;3-2(4,5)1(6)7/h1,3,6,15,18H,2,4-5,7-14,16H2;(H,6,7)
InChIKeyOPKXCJOMTIAAOR-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.46
Rot. Bonds3

About cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid

cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743504) has the molecular formula C23H30F4N2O3 and a molecular weight of 458.50 g/mol. Its IUPAC name is cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118743504
Molecular FormulaC23H30F4N2O3
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Namecyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCC1)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29FN2O.C2HF3O2/c22-19-6-1-3-17(15-19)16-23-11-7-21(8-12-23)9-13-24(14-10-21)20(25)18-4-2-5-18;3-2(4,5)1(6)7/h1,3,6,15,18H,2,4-5,7-14,16H2;(H,6,7)
InChIKeyOPKXCJOMTIAAOR-UHFFFAOYSA-N
XLogP4.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-(4-Fluorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24747462
(1-(3-Fluorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 9551817
N-benzyl-N-methyl-3-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]propanamide
CID 23723871
1-(2-Fluorobenzyl)-3-(piperidin-1-ylcarbonyl)piperidine
CID 24761428
[1-(2-Fluorobenzyl)piperidin-3-yl](piperidin-1-yl)methanone
CID 3718342
2-Ethyl-9-[3-fluoro-4-(trifluoromethyl)benzyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70705382
9-(3,5-Difluorobenzyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70713827
[3-(Cyclobutylcarbonyl)-9-(2-fluorobenzyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol
CID 74246916
Cyclopropyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97385517
1-[9-[(3-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 97450356
1-[9-[(3-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
CID 97450357
Cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 97450358

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 118743504) is cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CCC1)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OPKXCJOMTIAAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O.C2HF3O2/c22-19-6-1-3-17(15-19)16-23-11-7-21(8-12-23)9-13-24(14-10-21)20(25)18-4-2-5-18;3-2(4,5)1(6)7/h1,3,6,15,18H,2,4-5,7-14,16H2;(H,6,7).
What are the key properties of cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.50 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).