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

C19H23F4N3O6S — CID 11605689

IUPAC(5S)-5-methyl-5-[[4-[4-(2,2,3,3-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C19H23F4N3O6S/c1-18(16(27)24-17(28)25-18)11-33(29,30)26-8-6-14(7-9-26)32-13-4-2-12(3-5-13)31-10-19(22,23)15(20)21/h2-5,14-15H,6-11H2,1H3,(H2,24,25,27,28)/t18-/m1/s1
InChIKeyNWYAUZLEGMZWIR-GOSISDBHSA-N
MW497.47 g/mol
LogP1.74
Rot. Bonds9

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

(5S)-5-methyl-5-[[4-[4-(2,2,3,3-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (PubChem CID 11605689) has the molecular formula C19H23F4N3O6S and a molecular weight of 497.47 g/mol. Its IUPAC name is (5S)-5-methyl-5-[[4-[4-(2,2,3,3-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-5-[[4-[4-(2,2,3,3-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
PubChem CID11605689
Molecular FormulaC19H23F4N3O6S
Molecular Weight497.47 g/mol
Exact Mass497.12
IUPAC Name(5S)-5-methyl-5-[[4-[4-(2,2,3,3-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C19H23F4N3O6S/c1-18(16(27)24-17(28)25-18)11-33(29,30)26-8-6-14(7-9-26)32-13-4-2-12(3-5-13)31-10-19(22,23)15(20)21/h2-5,14-15H,6-11H2,1H3,(H2,24,25,27,28)/t18-/m1/s1
InChIKeyNWYAUZLEGMZWIR-GOSISDBHSA-N
XLogP1.74
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 51.74
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-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-5-[[4-[4-(2,2,3,3-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (CID 11605689) is (5S)-5-methyl-5-[[4-[4-(2,2,3,3-tetrafluoropropoxy)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-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-5-[[4-[4-(2,2,3,3-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O.
What is the InChIKey of (5S)-5-methyl-5-[[4-[4-(2,2,3,3-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The InChIKey is NWYAUZLEGMZWIR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23F4N3O6S/c1-18(16(27)24-17(28)25-18)11-33(29,30)26-8-6-14(7-9-26)32-13-4-2-12(3-5-13)31-10-19(22,23)15(20)21/h2-5,14-15H,6-11H2,1H3,(H2,24,25,27,28)/t18-/m1/s1.
What are the key properties of (5S)-5-methyl-5-[[4-[4-(2,2,3,3-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
(5S)-5-methyl-5-[[4-[4-(2,2,3,3-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione has a molecular weight of 497.47 g/mol, XLogP of 1.74, 9 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-tetrafluoropropoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 11605689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).