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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-[(6-Fluoro-3,4-dihydro-2H-1-benzothiopyran-3-yl)methyl]-4-piperidinyl)methyl p-fluorobenzoate
CID 19982155
Dibenzo(b,e)thiepin-9-carboxylic acid, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, hydrochloride
CID 3071783
Dibenzo(b,e)thiepin-2-carboxylic acid, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, hydrochloride
CID 3072519
2-[9-[2-(Dimethylamino)ethyl]-6-fluoro-2-(phenylsulfanylmethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]benzoic acid
CID 20359292
2-[9-[2-(Dimethylamino)ethyl]-5-fluoro-2-(phenylsulfanylmethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]benzoic acid
CID 20359347
2-[10-[2-(Dimethylamino)ethyl]-6-fluoro-2-(phenylsulfanylmethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]benzoic acid
CID 20359365
2-[9-[2-(Dimethylamino)ethyl]-5,13-difluoro-2-(phenylsulfanylmethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]benzoic acid
CID 20359370
(4-fluorophenyl)-[1-[3-(4-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone
CID 21700881
(4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone
CID 57093349
[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl] 4-fluoro-2-methylbenzoate
CID 70364614
5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid
CID 143253412
3-(2,4-difluorophenyl)-4-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2H-thiochromene-7-carboxylic acid
CID 163262226

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).