ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate

C18H23F3N2O3 — CID 98764431

IUPACethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H23F3N2O3/c1-3-26-17(25)13-5-4-10-23(11-13)12(2)16(24)22-15-8-6-14(7-9-15)18(19,20)21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,24)/t12-,13+/m1/s1
InChIKeyDTYZALMBHBJSKI-OLZOCXBDSA-N
MW372.39 g/mol
LogP3.31
Rot. Bonds5

About ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate

ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate (PubChem CID 98764431) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
PubChem CID98764431
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nameethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H23F3N2O3/c1-3-26-17(25)13-5-4-10-23(11-13)12(2)16(24)22-15-8-6-14(7-9-15)18(19,20)21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,24)/t12-,13+/m1/s1
InChIKeyDTYZALMBHBJSKI-OLZOCXBDSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46800902
ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369
ethyl (3S)-1-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444749
ethyl (3R)-1-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 9444799
ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 16554666
ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631046
ethyl (3S)-1-[1-(carbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 81360759
ethyl 1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631086
ethyl (3R)-1-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]piperidine-3-carboxylate
CID 27069320
ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
CID 51724183
ethyl (3S)-1-[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]piperidine-3-carboxylate
CID 98490889
2-[4-(1-hydroxyethyl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 111114019

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate (CID 98764431) is ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN([C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate?
The InChIKey is DTYZALMBHBJSKI-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-3-26-17(25)13-5-4-10-23(11-13)12(2)16(24)22-15-8-6-14(7-9-15)18(19,20)21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,24)/t12-,13+/m1/s1.
What are the key properties of ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 98764431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).