5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C19H19F4N3O5S — CID 156506650

IUPAC5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(OCCN4CCC[C@H]4C(F)(F)F)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C19H19F4N3O5S/c20-17-13-9-12(31-7-6-25-5-1-2-15(25)19(21,22)23)4-3-11(13)8-14(27)18(17)26-10-16(28)24-32(26,29)30/h3-4,8-9,15,27H,1-2,5-7,10H2,(H,24,28)/t15-/m0/s1
InChIKeyRLTHJZCULIYCID-HNNXBMFYSA-N
MW477.44 g/mol
LogP2.27
Rot. Bonds5

About 5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 156506650) has the molecular formula C19H19F4N3O5S and a molecular weight of 477.44 g/mol. Its IUPAC name is 5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID156506650
Molecular FormulaC19H19F4N3O5S
Molecular Weight477.44 g/mol
Exact Mass477.10
IUPAC Name5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ccc(OCCN4CCC[C@H]4C(F)(F)F)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C19H19F4N3O5S/c20-17-13-9-12(31-7-6-25-5-1-2-15(25)19(21,22)23)4-3-11(13)8-14(27)18(17)26-10-16(28)24-32(26,29)30/h3-4,8-9,15,27H,1-2,5-7,10H2,(H,24,28)/t15-/m0/s1
InChIKeyRLTHJZCULIYCID-HNNXBMFYSA-N
XLogP2.27
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 156506650) is 5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ccc(OCCN4CCC[C@H]4C(F)(F)F)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is RLTHJZCULIYCID-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19F4N3O5S/c20-17-13-9-12(31-7-6-25-5-1-2-15(25)19(21,22)23)4-3-11(13)8-14(27)18(17)26-10-16(28)24-32(26,29)30/h3-4,8-9,15,27H,1-2,5-7,10H2,(H,24,28)/t15-/m0/s1.
What are the key properties of 5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 477.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-3-hydroxy-7-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 156506650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).