2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C21H22F4N2O3S — CID 155849037

IUPAC2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC(=O)N(c4cccc(F)c4)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN2OS.C2HF3O2/c1-14-5-6-17(24-14)11-21-8-7-19(12-21)10-18(23)22(13-19)16-4-2-3-15(20)9-16;3-2(4,5)1(6)7/h2-6,9H,7-8,10-13H2,1H3;(H,6,7)
InChIKeyGAPHWXKXOKEBLE-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.46
Rot. Bonds3

About 2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155849037) has the molecular formula C21H22F4N2O3S and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155849037
Molecular FormulaC21H22F4N2O3S
Molecular Weight458.48 g/mol
Exact Mass458.13
IUPAC Name2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC(=O)N(c4cccc(F)c4)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21FN2OS.C2HF3O2/c1-14-5-6-17(24-14)11-21-8-7-19(12-21)10-18(23)22(13-19)16-4-2-3-15(20)9-16;3-2(4,5)1(6)7/h2-6,9H,7-8,10-13H2,1H3;(H,6,7)
InChIKeyGAPHWXKXOKEBLE-UHFFFAOYSA-N
XLogP4.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Fluorophenyl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 118739246
2-(3-Fluorophenyl)-7-thiophen-2-ylsulfonyl-2,7-diazaspiro[4.4]nonan-3-one
CID 118738801
1-(4-fluorophenyl)-N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 71886915
1-(Cyclopropylmethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 118743274
1-(2-Methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 118743276
1-(2-Methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 118743278
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022118
1-(2,4-difluorophenyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55622766
N-(2,4-difluorophenyl)-1-ethyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 71890235
(3S)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 94639115
(3S)-1-(4-fluorophenyl)-N-methyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 94639116
(3R)-1-(4-fluorophenyl)-N-methyl-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 94639117

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155849037) is 2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC(=O)N(c4cccc(F)c4)C3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is GAPHWXKXOKEBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS.C2HF3O2/c1-14-5-6-17(24-14)11-21-8-7-19(12-21)10-18(23)22(13-19)16-4-2-3-15(20)9-16;3-2(4,5)1(6)7/h2-6,9H,7-8,10-13H2,1H3;(H,6,7).
What are the key properties of 2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).