3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid

C20H27F4N3O3 — CID 166180915

IUPAC3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)c(N2CCCC(N3CCC(C)(CN)C3)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26FN3O.C2HF3O2/c1-13-5-6-14(19)16(10-13)22-8-3-4-15(17(22)23)21-9-7-18(2,11-20)12-21;3-2(4,5)1(6)7/h5-6,10,15H,3-4,7-9,11-12,20H2,1-2H3;(H,6,7)
InChIKeyXYURQHOPVROMTC-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.93
Rot. Bonds3

About 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid

3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 166180915) has the molecular formula C20H27F4N3O3 and a molecular weight of 433.45 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID166180915
Molecular FormulaC20H27F4N3O3
Molecular Weight433.45 g/mol
Exact Mass433.20
IUPAC Name3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)c(N2CCCC(N3CCC(C)(CN)C3)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26FN3O.C2HF3O2/c1-13-5-6-14(19)16(10-13)22-8-3-4-15(17(22)23)21-9-7-18(2,11-20)12-21;3-2(4,5)1(6)7/h5-6,10,15H,3-4,7-9,11-12,20H2,1-2H3;(H,6,7)
InChIKeyXYURQHOPVROMTC-UHFFFAOYSA-N
XLogP2.93
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-5-methylphenyl)-3-[3-(methylamino)piperidin-1-yl]piperidin-2-one
CID 119919252
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2,5-dimethylpyrazol-3-yl)pyrrolidin-2-one
CID 120773416
2-cyano-N-[1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl]acetamide
CID 86798243
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
1-(2-fluoro-5-methylphenyl)-3-methylpiperazin-2-one
CID 24716104
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 120805881
4-acetyl-1-(2-fluoro-5-methylphenyl)-3-methylpiperazin-2-one
CID 24715869
1-(2-fluoro-5-methylphenyl)-2-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 42853827
1-(2-fluoro-5-methylphenyl)-3,3-dimethylpiperidine
CID 165121256
ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 43840943
3-tert-butyl-1-(2-fluoro-5-methylphenyl)piperazine-2,5-dione
CID 64959864
1-(2-fluoro-5-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036097

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid (CID 166180915) is 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid is Cc1ccc(F)c(N2CCCC(N3CCC(C)(CN)C3)C2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is XYURQHOPVROMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O.C2HF3O2/c1-13-5-6-14(19)16(10-13)22-8-3-4-15(17(22)23)21-9-7-18(2,11-20)12-21;3-2(4,5)1(6)7/h5-6,10,15H,3-4,7-9,11-12,20H2,1-2H3;(H,6,7).
What are the key properties of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid?
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 433.45 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-fluoro-5-methylphenyl)piperidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166180915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).