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

C18H20F5N3O6S — CID 11656290

IUPAC(5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C18H20F5N3O6S/c1-16(14(27)24-15(28)25-16)10-33(29,30)26-8-6-12(7-9-26)31-11-2-4-13(5-3-11)32-18(22,23)17(19,20)21/h2-5,12H,6-10H2,1H3,(H2,24,25,27,28)/t16-/m1/s1
InChIKeyPIMSLVWUPZQPML-MRXNPFEDSA-N
MW501.43 g/mol
LogP1.99
Rot. Bonds7

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

(5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (PubChem CID 11656290) has the molecular formula C18H20F5N3O6S and a molecular weight of 501.43 g/mol. Its IUPAC name is (5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
PubChem CID11656290
Molecular FormulaC18H20F5N3O6S
Molecular Weight501.43 g/mol
Exact Mass501.10
IUPAC Name(5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C18H20F5N3O6S/c1-16(14(27)24-15(28)25-16)10-33(29,30)26-8-6-12(7-9-26)31-11-2-4-13(5-3-11)32-18(22,23)17(19,20)21/h2-5,12H,6-10H2,1H3,(H2,24,25,27,28)/t16-/m1/s1
InChIKeyPIMSLVWUPZQPML-MRXNPFEDSA-N
XLogP1.99
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 51.99
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-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (CID 11656290) is (5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)(F)F)cc3)CC2)NC(=O)NC1=O.
What is the InChIKey of (5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The InChIKey is PIMSLVWUPZQPML-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20F5N3O6S/c1-16(14(27)24-15(28)25-16)10-33(29,30)26-8-6-12(7-9-26)31-11-2-4-13(5-3-11)32-18(22,23)17(19,20)21/h2-5,12H,6-10H2,1H3,(H2,24,25,27,28)/t16-/m1/s1.
What are the key properties of (5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
(5S)-5-methyl-5-[[4-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione has a molecular weight of 501.43 g/mol, XLogP of 1.99, 7 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-(1,1,2,2,2-pentafluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 11656290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).