4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid

C17H20F3NO4S — CID 171925642

IUPAC4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid
SMILESCc1c(SCC2CCNCC2)ccc2c1COC2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19NO2S.C2HF3O2/c1-10-13-8-18-15(17)12(13)2-3-14(10)19-9-11-4-6-16-7-5-11;3-2(4,5)1(6)7/h2-3,11,16H,4-9H2,1H3;(H,6,7)
InChIKeyCZYWVVZACOFRDZ-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.39
Rot. Bonds3

About 4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid

4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171925642) has the molecular formula C17H20F3NO4S and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid
PubChem CID171925642
Molecular FormulaC17H20F3NO4S
Molecular Weight391.41 g/mol
Exact Mass391.11
IUPAC Name4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid
SMILESCc1c(SCC2CCNCC2)ccc2c1COC2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19NO2S.C2HF3O2/c1-10-13-8-18-15(17)12(13)2-3-14(10)19-9-11-4-6-16-7-5-11;3-2(4,5)1(6)7/h2-3,11,16H,4-9H2,1H3;(H,6,7)
InChIKeyCZYWVVZACOFRDZ-UHFFFAOYSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-5-(piperidin-4-ylmethylsulfinyl)-3H-2-benzofuran-1-one
CID 86730513
3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 23184280
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137351197
4-[2-(4-fluorophenyl)ethyl]piperidine;2,2,2-trifluoroacetic acid
CID 134366951
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
N-(cyclopropylmethyl)-N-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid
CID 155407853
N-methyl-1-oxo-N-piperidin-4-yl-3H-2-benzofuran-5-carboxamide
CID 90190064
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017
4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
CID 22380580

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid (CID 171925642) is 4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid is Cc1c(SCC2CCNCC2)ccc2c1COC2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is CZYWVVZACOFRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S.C2HF3O2/c1-10-13-8-18-15(17)12(13)2-3-14(10)19-9-11-4-6-16-7-5-11;3-2(4,5)1(6)7/h2-3,11,16H,4-9H2,1H3;(H,6,7).
What are the key properties of 4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid?
4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 391.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).