(5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one

C23H24F3N3O5 — CID 44511500

IUPAC(5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one
SMILESC[C@@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)OC(N)=NC1=O
InChIInChI=1S/C23H24F3N3O5/c1-22(20(30)28-21(27)34-22)14-31-16-4-2-15(3-5-16)29-12-10-18(11-13-29)32-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18H,10-14H2,1H3,(H2,27,28,30)/t22-/m0/s1
InChIKeyZYRGKDSOTQSDFK-QFIPXVFZSA-N
MW479.46 g/mol
LogP3.64
Rot. Bonds7

About (5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one

(5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one (PubChem CID 44511500) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is (5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one
PubChem CID44511500
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name(5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one
SMILESC[C@@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)OC(N)=NC1=O
InChIInChI=1S/C23H24F3N3O5/c1-22(20(30)28-21(27)34-22)14-31-16-4-2-15(3-5-16)29-12-10-18(11-13-29)32-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18H,10-14H2,1H3,(H2,27,28,30)/t22-/m0/s1
InChIKeyZYRGKDSOTQSDFK-QFIPXVFZSA-N
XLogP3.64
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol
CID 152737986
[(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol
CID 160754664
[(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate
CID 53345567
4-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]pyridine
CID 18357038
2-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol
CID 70873529
6-chloro-N-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]methyl]pyridine-3-carboxamide
CID 89158031
2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 67274918
2-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]acetamide
CID 67524289
(2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole
CID 46182510
3-methyl-5-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 163356722
3-(5-nitrofuran-2-yl)-5-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenyl]-4,5-dihydro-1,2-oxazole
CID 86579378
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one?
The IUPAC name of (5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one (CID 44511500) is (5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one.
What is the SMILES notation for (5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one?
The canonical SMILES for (5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one is C[C@@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)OC(N)=NC1=O.
What is the InChIKey of (5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one?
The InChIKey is ZYRGKDSOTQSDFK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24F3N3O5/c1-22(20(30)28-21(27)34-22)14-31-16-4-2-15(3-5-16)29-12-10-18(11-13-29)32-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18H,10-14H2,1H3,(H2,27,28,30)/t22-/m0/s1.
What are the key properties of (5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one?
(5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one has a molecular weight of 479.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-methyl-5-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-1,3-oxazol-4-one is sourced from PubChem (CID 44511500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).