ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate

C16H17F3N2O4 — CID 3767276

IUPACethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O4/c1-2-25-13(22)9-12-14(23)20-6-7-21(12)15(24)10-4-3-5-11(8-10)16(17,18)19/h3-5,8,12H,2,6-7,9H2,1H3,(H,20,23)
InChIKeyBEUXGBVLOMPGTF-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.60
Rot. Bonds4

About ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate

ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate (PubChem CID 3767276) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate
PubChem CID3767276
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Nameethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O4/c1-2-25-13(22)9-12-14(23)20-6-7-21(12)15(24)10-4-3-5-11(8-10)16(17,18)19/h3-5,8,12H,2,6-7,9H2,1H3,(H,20,23)
InChIKeyBEUXGBVLOMPGTF-UHFFFAOYSA-N
XLogP1.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

((S)-4-{2-[4-(2-Amino-ethyl)-benzoylamino]-acetyl}-3-methoxycarbonylmethyl-2-oxo-piperazin-1-yl)-acetic acid
CID 10670464
Ethyl 4-[2-[(2-fluorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2568966
(R)-methyl 3-(2,4-dimethylbenzylamino)-2-(2-(3-(trifluoromethyl)benzamido)acetamido)propanoate
CID 10161975
((S)-1-{2-[4-(2-Amino-ethyl)-benzoylamino]-acetyl}-4-carboxymethyl-3-oxo-piperazin-2-yl)-acetic acid
CID 10764595
N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396900
N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285563
ethyl 4-{N-[(4-ethylphenyl)carbonyl]valyl}piperazine-1-carboxylate
CID 2973262
Isopropyl {1-[(benzoylamino)carbonothioyl]-3-oxo-2-piperazinyl}acetate
CID 2991801
Ethyl 2-[1-(2,4-difluorobenzoyl)-3-oxo-2-piperazinyl]acetate
CID 3841622
((S)-1-{2-[4-(3-Amino-propyl)-benzoylamino]-acetyl}-4-carboxymethyl-3-oxo-piperazin-2-yl)-acetic acid
CID 10598938
(4S,7S,11aS)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-6-oxo-7-(3-(trifluoromethyl)benzamido)-1,3,4,6,7,8,11,11a-octahydro-[1,4]oxazino[4,3-a]azocine-4-carboxamide
CID 44405805
(2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535840

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate (CID 3767276) is ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate?
The InChIKey is BEUXGBVLOMPGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-2-25-13(22)9-12-14(23)20-6-7-21(12)15(24)10-4-3-5-11(8-10)16(17,18)19/h3-5,8,12H,2,6-7,9H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate?
ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate has a molecular weight of 358.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate is sourced from PubChem (CID 3767276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).