1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C24H32F4N2O4 — CID 155852208

IUPAC1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC(COCC2CC2)C2(CCN(Cc3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31FN2O2.C2HF3O2/c1-17(26)25-13-20(15-27-14-18-5-6-18)22(16-25)7-9-24(10-8-22)12-19-3-2-4-21(23)11-19;3-2(4,5)1(6)7/h2-4,11,18,20H,5-10,12-16H2,1H3;(H,6,7)
InChIKeyZOBGJZPHTRBUPD-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.95
Rot. Bonds6

About 1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155852208) has the molecular formula C24H32F4N2O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155852208
Molecular FormulaC24H32F4N2O4
Molecular Weight488.52 g/mol
Exact Mass488.23
IUPAC Name1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC(COCC2CC2)C2(CCN(Cc3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31FN2O2.C2HF3O2/c1-17(26)25-13-20(15-27-14-18-5-6-18)22(16-25)7-9-24(10-8-22)12-19-3-2-4-21(23)11-19;3-2(4,5)1(6)7/h2-4,11,18,20H,5-10,12-16H2,1H3;(H,6,7)
InChIKeyZOBGJZPHTRBUPD-UHFFFAOYSA-N
XLogP3.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124800995
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91921752
8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155834191
3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 91925038
4-(cyclopropylmethoxymethyl)-2-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155863614
7-(cyclopropylmethoxymethyl)-5-[(3-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828028
(5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832501
(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155843349
(4R)-8-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 124790564
8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155827535
1-[(4S)-4-(methoxymethyl)-8-(naphthalen-1-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124802038

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155852208) is 1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CC(COCC2CC2)C2(CCN(Cc3cccc(F)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZOBGJZPHTRBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O2.C2HF3O2/c1-17(26)25-13-20(15-27-14-18-5-6-18)22(16-25)7-9-24(10-8-22)12-19-3-2-4-21(23)11-19;3-2(4,5)1(6)7/h2-4,11,18,20H,5-10,12-16H2,1H3;(H,6,7).
What are the key properties of 1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 488.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).