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

C21H28F4N2O3 — CID 118743523

IUPAC1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O.C2HF3O2/c1-2-18(23)22-12-8-19(9-13-22)6-10-21(11-7-19)15-16-4-3-5-17(20)14-16;3-2(4,5)1(6)7/h3-5,14H,2,6-13,15H2,1H3;(H,6,7)
InChIKeyOVZFMFGAFFVIKG-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.07
Rot. Bonds3

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

1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118743523) has the molecular formula C21H28F4N2O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118743523
Molecular FormulaC21H28F4N2O3
Molecular Weight432.46 g/mol
Exact Mass432.20
IUPAC Name1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O.C2HF3O2/c1-2-18(23)22-12-8-19(9-13-22)6-10-21(11-7-19)15-16-4-3-5-17(20)14-16;3-2(4,5)1(6)7/h3-5,14H,2,6-13,15H2,1H3;(H,6,7)
InChIKeyOVZFMFGAFFVIKG-UHFFFAOYSA-N
XLogP4.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-benzyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3232804
Methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3235365
(1-(4-Fluorobenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24747462
1-[9-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 3233594
1-(2-Benzyl-2,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 3234608
(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
Ethanone, 1-[9-(phenylmethyl)-3,9-diazaspiro[5.5]undec-3-yl]-
CID 3232628
3,9-Diazaspiro[5.5]undecane-3-carboxylic acid, 9-(phenylmethyl)-, methyl ester
CID 3234130
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 3234917
Methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3235462

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 118743523) is 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is OVZFMFGAFFVIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O.C2HF3O2/c1-2-18(23)22-12-8-19(9-13-22)6-10-21(11-7-19)15-16-4-3-5-17(20)14-16;3-2(4,5)1(6)7/h3-5,14H,2,6-13,15H2,1H3;(H,6,7).
What are the key properties of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid?
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.46 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).