ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate

C14H19F3N4O2 — CID 138014234

IUPACethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(N2CCCC(NCC(F)(F)F)C2)n1
InChIInChI=1S/C14H19F3N4O2/c1-2-23-13(22)12-18-6-5-11(20-12)21-7-3-4-10(8-21)19-9-14(15,16)17/h5-6,10,19H,2-4,7-9H2,1H3
InChIKeyOAUQSJDMAJICNO-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.77
Rot. Bonds5

About ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate

ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate (PubChem CID 138014234) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
PubChem CID138014234
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Nameethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(N2CCCC(NCC(F)(F)F)C2)n1
InChIInChI=1S/C14H19F3N4O2/c1-2-23-13(22)12-18-6-5-11(20-12)21-7-3-4-10(8-21)19-9-14(15,16)17/h5-6,10,19H,2-4,7-9H2,1H3
InChIKeyOAUQSJDMAJICNO-UHFFFAOYSA-N
XLogP1.77
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 115307635
4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyridine-2-carbonitrile
CID 146105794
1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 66290681
ethyl 6-[(3S)-3-(methanesulfonamido)piperidin-1-yl]pyridine-3-carboxylate
CID 36834270
ethyl N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]carbamate
CID 133489872
4-[3-(ethoxymethyl)piperidin-1-yl]-2-methylpyrimidine
CID 123680686
2-(propanoylamino)-N-[1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-3-yl]pyridine-4-carboxamide
CID 175144991
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
N-[1-(2-cyclopropylpyrimidin-4-yl)piperidin-3-yl]-2,2-dimethylpropanamide
CID 163357564
N-ethyl-1-pyrimidin-4-ylpiperidin-3-amine
CID 78945406
tert-butyl N-[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 86329125
2-[[1-(6-ethoxy-2-pyridinyl)piperidin-3-yl]methylamino]acetic acid
CID 106814350

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate (CID 138014234) is ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate is CCOC(=O)c1nccc(N2CCCC(NCC(F)(F)F)C2)n1.
What is the InChIKey of ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate?
The InChIKey is OAUQSJDMAJICNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-2-23-13(22)12-18-6-5-11(20-12)21-7-3-4-10(8-21)19-9-14(15,16)17/h5-6,10,19H,2-4,7-9H2,1H3.
What are the key properties of ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate?
ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 138014234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).