ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate

C18H22ClF3N2O3 — CID 8772806

IUPACethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C18H22ClF3N2O3/c1-3-27-17(26)12-6-8-24(9-7-12)11(2)16(25)23-15-10-13(18(20,21)22)4-5-14(15)19/h4-5,10-12H,3,6-9H2,1-2H3,(H,23,25)/t11-/m1/s1
InChIKeyAPWCXCSOLRYNFD-LLVKDONJSA-N
MW406.83 g/mol
LogP3.96
Rot. Bonds5

About ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate

ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate (PubChem CID 8772806) has the molecular formula C18H22ClF3N2O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate
PubChem CID8772806
Molecular FormulaC18H22ClF3N2O3
Molecular Weight406.83 g/mol
Exact Mass406.13
IUPAC Nameethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C18H22ClF3N2O3/c1-3-27-17(26)12-6-8-24(9-7-12)11(2)16(25)23-15-10-13(18(20,21)22)4-5-14(15)19/h4-5,10-12H,3,6-9H2,1-2H3,(H,23,25)/t11-/m1/s1
InChIKeyAPWCXCSOLRYNFD-LLVKDONJSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 26005998
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532524
ethyl (3S)-1-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylate
CID 98764431
ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7194265
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
ethyl 1-[4-methyl-4-[4-(trifluoromethyl)phenyl]hexan-2-yl]piperidine-4-carboxylate
CID 167106709
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124715880
(2S)-N-(2,5-dichlorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 2690347
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate (CID 8772806) is ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate?
The InChIKey is APWCXCSOLRYNFD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22ClF3N2O3/c1-3-27-17(26)12-6-8-24(9-7-12)11(2)16(25)23-15-10-13(18(20,21)22)4-5-14(15)19/h4-5,10-12H,3,6-9H2,1-2H3,(H,23,25)/t11-/m1/s1.
What are the key properties of ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate?
ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate has a molecular weight of 406.83 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 8772806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).