(5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

C19H22F5N3O6S — CID 11519157

IUPAC(5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C19H22F5N3O6S/c1-17(15(28)25-16(29)26-17)11-34(30,31)27-8-6-14(7-9-27)33-13-4-2-12(3-5-13)32-10-18(20,21)19(22,23)24/h2-5,14H,6-11H2,1H3,(H2,25,26,28,29)/t17-/m1/s1
InChIKeyFZWJDQVSTLXMHL-QGZVFWFLSA-N
MW515.46 g/mol
LogP2.03
Rot. Bonds8

About (5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

(5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (PubChem CID 11519157) has the molecular formula C19H22F5N3O6S and a molecular weight of 515.46 g/mol. Its IUPAC name is (5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
PubChem CID11519157
Molecular FormulaC19H22F5N3O6S
Molecular Weight515.46 g/mol
Exact Mass515.11
IUPAC Name(5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C19H22F5N3O6S/c1-17(15(28)25-16(29)26-17)11-34(30,31)27-8-6-14(7-9-27)33-13-4-2-12(3-5-13)32-10-18(20,21)19(22,23)24/h2-5,14H,6-11H2,1H3,(H2,25,26,28,29)/t17-/m1/s1
InChIKeyFZWJDQVSTLXMHL-QGZVFWFLSA-N
XLogP2.03
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (CID 11519157) is (5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)(F)F)cc3)CC2)NC(=O)NC1=O.
What is the InChIKey of (5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The InChIKey is FZWJDQVSTLXMHL-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22F5N3O6S/c1-17(15(28)25-16(29)26-17)11-34(30,31)27-8-6-14(7-9-27)33-13-4-2-12(3-5-13)32-10-18(20,21)19(22,23)24/h2-5,14H,6-11H2,1H3,(H2,25,26,28,29)/t17-/m1/s1.
What are the key properties of (5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
(5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione has a molecular weight of 515.46 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[[4-[4-(2,2,3,3,3-pentafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 11519157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).