methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one

C34H36F6N4O6 — CID 159844224

IUPACmethyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESCOC(=O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1c1ccc(C(F)(F)F)cc1C.Cc1cc(C(F)(F)F)ccc1[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1
InChIInChI=1S/C18H19F3N2O4.C16H17F3N2O2/c1-10-7-12(18(19,20)21)3-4-13(10)14-8-11(15-9-16(24)22-27-15)5-6-23(14)17(25)26-2;1-9-6-11(16(17,18)19)2-3-12(9)13-7-10(4-5-20-13)14-8-15(22)21-23-14/h3-4,7,9,11,14H,5-6,8H2,1-2H3,(H,22,24);2-3,6,8,10,13,20H,4-5,7H2,1H3,(H,21,22)/t11-,14+;10-,13+/m00/s1
InChIKeyNPBXAJSRTQBKPE-ZPELUTAGSA-N
MW710.67 g/mol
LogP7.49
Rot. Bonds4

About methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one

methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 159844224) has the molecular formula C34H36F6N4O6 and a molecular weight of 710.67 g/mol. Its IUPAC name is methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Namemethyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID159844224
Molecular FormulaC34H36F6N4O6
Molecular Weight710.67 g/mol
Exact Mass710.25
IUPAC Namemethyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESCOC(=O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1c1ccc(C(F)(F)F)cc1C.Cc1cc(C(F)(F)F)ccc1[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1
InChIInChI=1S/C18H19F3N2O4.C16H17F3N2O2/c1-10-7-12(18(19,20)21)3-4-13(10)14-8-11(15-9-16(24)22-27-15)5-6-23(14)17(25)26-2;1-9-6-11(16(17,18)19)2-3-12(9)13-7-10(4-5-20-13)14-8-15(22)21-23-14/h3-4,7,9,11,14H,5-6,8H2,1-2H3,(H,22,24);2-3,6,8,10,13,20H,4-5,7H2,1H3,(H,21,22)/t11-,14+;10-,13+/m00/s1
InChIKeyNPBXAJSRTQBKPE-ZPELUTAGSA-N
XLogP7.49
TPSA133.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.67
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 159844224) is methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one is COC(=O)N1CC[C@H](c2cc(=O)[nH]o2)C[C@@H]1c1ccc(C(F)(F)F)cc1C.Cc1cc(C(F)(F)F)ccc1[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1.
What is the InChIKey of methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is NPBXAJSRTQBKPE-ZPELUTAGSA-N. The full InChI is InChI=1S/C18H19F3N2O4.C16H17F3N2O2/c1-10-7-12(18(19,20)21)3-4-13(10)14-8-11(15-9-16(24)22-27-15)5-6-23(14)17(25)26-2;1-9-6-11(16(17,18)19)2-3-12(9)13-7-10(4-5-20-13)14-8-15(22)21-23-14/h3-4,7,9,11,14H,5-6,8H2,1-2H3,(H,22,24);2-3,6,8,10,13,20H,4-5,7H2,1H3,(H,21,22)/t11-,14+;10-,13+/m00/s1.
What are the key properties of methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one?
methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 710.67 g/mol, XLogP of 7.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate;5-[(2R,4S)-2-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 159844224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).