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

C18H22F3N3O6S — CID 11583525

IUPAC(5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C18H22F3N3O6S/c1-17(15(25)22-16(26)23-17)11-31(27,28)24-8-6-14(7-9-24)30-13-4-2-12(3-5-13)29-10-18(19,20)21/h2-5,14H,6-11H2,1H3,(H2,22,23,25,26)/t17-/m1/s1
InChIKeyYSUBCUHCVFDMIT-QGZVFWFLSA-N
MW465.45 g/mol
LogP1.40
Rot. Bonds7

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

(5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (PubChem CID 11583525) has the molecular formula C18H22F3N3O6S and a molecular weight of 465.45 g/mol. Its IUPAC name is (5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
PubChem CID11583525
Molecular FormulaC18H22F3N3O6S
Molecular Weight465.45 g/mol
Exact Mass465.12
IUPAC Name(5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C18H22F3N3O6S/c1-17(15(25)22-16(26)23-17)11-31(27,28)24-8-6-14(7-9-24)30-13-4-2-12(3-5-13)29-10-18(19,20)21/h2-5,14H,6-11H2,1H3,(H2,22,23,25,26)/t17-/m1/s1
InChIKeyYSUBCUHCVFDMIT-QGZVFWFLSA-N
XLogP1.40
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (CID 11583525) is (5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)F)cc3)CC2)NC(=O)NC1=O.
What is the InChIKey of (5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The InChIKey is YSUBCUHCVFDMIT-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22F3N3O6S/c1-17(15(25)22-16(26)23-17)11-31(27,28)24-8-6-14(7-9-24)30-13-4-2-12(3-5-13)29-10-18(19,20)21/h2-5,14H,6-11H2,1H3,(H2,22,23,25,26)/t17-/m1/s1.
What are the key properties of (5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
(5S)-5-methyl-5-[[4-[4-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione has a molecular weight of 465.45 g/mol, XLogP of 1.40, 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-(2,2,2-trifluoroethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 11583525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).