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

C17H20F3N3O6S — CID 59794408

IUPAC(5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C17H20F3N3O6S/c1-16(14(24)21-15(25)22-16)10-30(26,27)23-8-6-12(7-9-23)28-11-2-4-13(5-3-11)29-17(18,19)20/h2-5,12H,6-10H2,1H3,(H2,21,22,24,25)/t16-/m1/s1
InChIKeyDJXZXNHJKPAVOT-MRXNPFEDSA-N
MW451.42 g/mol
LogP1.36
Rot. Bonds6

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

(5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (PubChem CID 59794408) has the molecular formula C17H20F3N3O6S and a molecular weight of 451.42 g/mol. Its IUPAC name is (5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
PubChem CID59794408
Molecular FormulaC17H20F3N3O6S
Molecular Weight451.42 g/mol
Exact Mass451.10
IUPAC Name(5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIInChI=1S/C17H20F3N3O6S/c1-16(14(24)21-15(25)22-16)10-30(26,27)23-8-6-12(7-9-23)28-11-2-4-13(5-3-11)29-17(18,19)20/h2-5,12H,6-10H2,1H3,(H2,21,22,24,25)/t16-/m1/s1
InChIKeyDJXZXNHJKPAVOT-MRXNPFEDSA-N
XLogP1.36
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 51.36
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-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (CID 59794408) is (5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)NC(=O)NC1=O.
What is the InChIKey of (5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The InChIKey is DJXZXNHJKPAVOT-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20F3N3O6S/c1-16(14(24)21-15(25)22-16)10-30(26,27)23-8-6-12(7-9-23)28-11-2-4-13(5-3-11)29-17(18,19)20/h2-5,12H,6-10H2,1H3,(H2,21,22,24,25)/t16-/m1/s1.
What are the key properties of (5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
(5S)-5-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione has a molecular weight of 451.42 g/mol, XLogP of 1.36, 6 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-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 59794408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).