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

C18H21F3N2O4 — CID 174657070

IUPACacetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(=O)O.O=c1cc([C@H]2CCN[C@@H](Cc3cccc(C(F)(F)F)c3)C2)o[nH]1
InChIInChI=1S/C16H17F3N2O2.C2H4O2/c17-16(18,19)12-3-1-2-10(6-12)7-13-8-11(4-5-20-13)14-9-15(22)21-23-14;1-2(3)4/h1-3,6,9,11,13,20H,4-5,7-8H2,(H,21,22);1H3,(H,3,4)/t11-,13-;/m0./s1
InChIKeyQPBUDAVHUXVGEP-JZKFLRDJSA-N
MW386.37 g/mol
LogP3.16
Rot. Bonds3

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

acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 174657070) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Nameacetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID174657070
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Nameacetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(=O)O.O=c1cc([C@H]2CCN[C@@H](Cc3cccc(C(F)(F)F)c3)C2)o[nH]1
InChIInChI=1S/C16H17F3N2O2.C2H4O2/c17-16(18,19)12-3-1-2-10(6-12)7-13-8-11(4-5-20-13)14-9-15(22)21-23-14;1-2(3)4/h1-3,6,9,11,13,20H,4-5,7-8H2,(H,21,22);1H3,(H,3,4)/t11-,13-;/m0./s1
InChIKeyQPBUDAVHUXVGEP-JZKFLRDJSA-N
XLogP3.16
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 175285078
5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732082
acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174656837
5-[(2R,4R)-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732240
5-[(2R,4R)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732779
5-[(2S,4R)-2-(2-phenylethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938043
5-[(2S,4S)-2-(2-methylpropyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938041
acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174656969
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
methyl 2-benzyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66731658
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
(2R,4R)-4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 141283127

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 174657070) is acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one is CC(=O)O.O=c1cc([C@H]2CCN[C@@H](Cc3cccc(C(F)(F)F)c3)C2)o[nH]1.
What is the InChIKey of acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is QPBUDAVHUXVGEP-JZKFLRDJSA-N. The full InChI is InChI=1S/C16H17F3N2O2.C2H4O2/c17-16(18,19)12-3-1-2-10(6-12)7-13-8-11(4-5-20-13)14-9-15(22)21-23-14;1-2(3)4/h1-3,6,9,11,13,20H,4-5,7-8H2,(H,21,22);1H3,(H,3,4)/t11-,13-;/m0./s1.
What are the key properties of acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one?
acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 386.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 174657070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).