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

C14H19F3N4O2 — CID 164643114

IUPACethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(N2CCC[C@H](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/t10-/m0/s1
InChIKeyOAUQSJDMAJICNO-JTQLQIEISA-N
MW332.33 g/mol
LogP1.77
Rot. Bonds5

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

ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate (PubChem CID 164643114) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
PubChem CID164643114
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Nameethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(N2CCC[C@H](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/t10-/m0/s1
InChIKeyOAUQSJDMAJICNO-JTQLQIEISA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate (CID 164643114) is ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate is CCOC(=O)c1nccc(N2CCC[C@H](NCC(F)(F)F)C2)n1.
What is the InChIKey of ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate?
The InChIKey is OAUQSJDMAJICNO-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate?
ethyl 4-[(3S)-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-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 164643114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).