3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid

C19H24ClF3N2O3 — CID 155867079

IUPAC3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CCC12CCCN(C(=O)CCc1ccc(Cl)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23ClN2O.C2HF3O2/c1-19-12-10-17(19)9-2-11-20(13-17)16(21)8-5-14-3-6-15(18)7-4-14;3-2(4,5)1(6)7/h3-4,6-7H,2,5,8-13H2,1H3;(H,6,7)
InChIKeyAKJPNANYKLCOSO-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.60
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid

3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155867079) has the molecular formula C19H24ClF3N2O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155867079
Molecular FormulaC19H24ClF3N2O3
Molecular Weight420.86 g/mol
Exact Mass420.14
IUPAC Name3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CCC12CCCN(C(=O)CCc1ccc(Cl)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23ClN2O.C2HF3O2/c1-19-12-10-17(19)9-2-11-20(13-17)16(21)8-5-14-3-6-15(18)7-4-14;3-2(4,5)1(6)7/h3-4,6-7H,2,5,8-13H2,1H3;(H,6,7)
InChIKeyAKJPNANYKLCOSO-UHFFFAOYSA-N
XLogP3.60
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]propan-1-one
CID 131678677
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 56892056
1-[(5S)-1-[(4-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonan-7-yl]-3-methoxypropan-1-one
CID 97393060
methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate
CID 97393313
4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 120692021
7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843747
(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155867549
2-[8-(5-chloro-2-fluorobenzoyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155868357
1-(1-benzyl-1,9-diazaspiro[4.5]decan-9-yl)-2-(4-chlorophenyl)ethanone
CID 131647501
(6R)-10-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152905
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid (CID 155867079) is 3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid is CN1CCC12CCCN(C(=O)CCc1ccc(Cl)cc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is AKJPNANYKLCOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O.C2HF3O2/c1-19-12-10-17(19)9-2-11-20(13-17)16(21)8-5-14-3-6-15(18)7-4-14;3-2(4,5)1(6)7/h3-4,6-7H,2,5,8-13H2,1H3;(H,6,7).
What are the key properties of 3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid?
3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 420.86 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).