2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate

C20H31F3N6O3 — CID 166853983

IUPAC2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCNCC1CCN(C(=O)OCC(F)(F)F)[C@@H](COC2CCN(c3ncccn3)CC2)[C@H]1N
InChIInChI=1S/C20H31F3N6O3/c1-25-11-14-3-10-29(19(30)32-13-20(21,22)23)16(17(14)24)12-31-15-4-8-28(9-5-15)18-26-6-2-7-27-18/h2,6-7,14-17,25H,3-5,8-13,24H2,1H3/t14?,16-,17-/m0/s1
InChIKeyJDKSUDPZNMZNIK-HGVHAKBWSA-N
MW460.50 g/mol
LogP1.40
Rot. Bonds7

About 2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 166853983) has the molecular formula C20H31F3N6O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID166853983
Molecular FormulaC20H31F3N6O3
Molecular Weight460.50 g/mol
Exact Mass460.24
IUPAC Name2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCNCC1CCN(C(=O)OCC(F)(F)F)[C@@H](COC2CCN(c3ncccn3)CC2)[C@H]1N
InChIInChI=1S/C20H31F3N6O3/c1-25-11-14-3-10-29(19(30)32-13-20(21,22)23)16(17(14)24)12-31-15-4-8-28(9-5-15)18-26-6-2-7-27-18/h2,6-7,14-17,25H,3-5,8-13,24H2,1H3/t14?,16-,17-/m0/s1
InChIKeyJDKSUDPZNMZNIK-HGVHAKBWSA-N
XLogP1.40
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 166853983) is 2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CNCC1CCN(C(=O)OCC(F)(F)F)[C@@H](COC2CCN(c3ncccn3)CC2)[C@H]1N.
What is the InChIKey of 2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is JDKSUDPZNMZNIK-HGVHAKBWSA-N. The full InChI is InChI=1S/C20H31F3N6O3/c1-25-11-14-3-10-29(19(30)32-13-20(21,22)23)16(17(14)24)12-31-15-4-8-28(9-5-15)18-26-6-2-7-27-18/h2,6-7,14-17,25H,3-5,8-13,24H2,1H3/t14?,16-,17-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 460.50 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166853983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).