4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid

C23H25F2NO2S — CID 67797001

IUPAC4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)cc1CC1CCN(CC2CSc3ccc(F)cc3C2)CC1
InChIInChI=1S/C23H25F2NO2S/c24-19-1-3-21(23(27)28)17(11-19)9-15-5-7-26(8-6-15)13-16-10-18-12-20(25)2-4-22(18)29-14-16/h1-4,11-12,15-16H,5-10,13-14H2,(H,27,28)
InChIKeyMGASNVAKDUWIOW-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.88
Rot. Bonds5

About 4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid

4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid (PubChem CID 67797001) has the molecular formula C23H25F2NO2S and a molecular weight of 417.52 g/mol. Its IUPAC name is 4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
PubChem CID67797001
Molecular FormulaC23H25F2NO2S
Molecular Weight417.52 g/mol
Exact Mass417.16
IUPAC Name4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)cc1CC1CCN(CC2CSc3ccc(F)cc3C2)CC1
InChIInChI=1S/C23H25F2NO2S/c24-19-1-3-21(23(27)28)17(11-19)9-15-5-7-26(8-6-15)13-16-10-18-12-20(25)2-4-22(18)29-14-16/h1-4,11-12,15-16H,5-10,13-14H2,(H,27,28)
InChIKeyMGASNVAKDUWIOW-UHFFFAOYSA-N
XLogP4.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid (CID 67797001) is 4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid is O=C(O)c1ccc(F)cc1CC1CCN(CC2CSc3ccc(F)cc3C2)CC1.
What is the InChIKey of 4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
The InChIKey is MGASNVAKDUWIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO2S/c24-19-1-3-21(23(27)28)17(11-19)9-15-5-7-26(8-6-15)13-16-10-18-12-20(25)2-4-22(18)29-14-16/h1-4,11-12,15-16H,5-10,13-14H2,(H,27,28).
What are the key properties of 4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid has a molecular weight of 417.52 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 67797001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).