[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone

C23H26F2N2O5S — CID 52933511

IUPAC[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)C3CCS(=O)(=O)N3)C2)cc1
InChIInChI=1S/C23H26F2N2O5S/c1-31-22-12-20(25)19(24)11-18(22)16-4-6-17(7-5-16)32-14-15-3-2-9-27(13-15)23(28)21-8-10-33(29,30)26-21/h4-7,11-12,15,21,26H,2-3,8-10,13-14H2,1H3
InChIKeyLDWVEFSNHMDOGK-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.95
Rot. Bonds6

About [3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone

[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone (PubChem CID 52933511) has the molecular formula C23H26F2N2O5S and a molecular weight of 480.53 g/mol. Its IUPAC name is [3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone
PubChem CID52933511
Molecular FormulaC23H26F2N2O5S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC Name[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)C3CCS(=O)(=O)N3)C2)cc1
InChIInChI=1S/C23H26F2N2O5S/c1-31-22-12-20(25)19(24)11-18(22)16-4-6-17(7-5-16)32-14-15-3-2-9-27(13-15)23(28)21-8-10-33(29,30)26-21/h4-7,11-12,15,21,26H,2-3,8-10,13-14H2,1H3
InChIKeyLDWVEFSNHMDOGK-UHFFFAOYSA-N
XLogP2.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone?
The IUPAC name of [3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone (CID 52933511) is [3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone.
What is the SMILES notation for [3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone?
The canonical SMILES for [3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone is COc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)C3CCS(=O)(=O)N3)C2)cc1.
What is the InChIKey of [3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone?
The InChIKey is LDWVEFSNHMDOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O5S/c1-31-22-12-20(25)19(24)11-18(22)16-4-6-17(7-5-16)32-14-15-3-2-9-27(13-15)23(28)21-8-10-33(29,30)26-21/h4-7,11-12,15,21,26H,2-3,8-10,13-14H2,1H3.
What are the key properties of [3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone?
[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone has a molecular weight of 480.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-(1,1-dioxo-1,2-thiazolidin-3-yl)methanone is sourced from PubChem (CID 52933511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).