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

C21H33F3N6O3 — CID 166854408

IUPAC1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCNCC1CCN(C(=O)OC(C)C(F)(F)F)[C@@H](COC2CCN(c3ncccn3)CC2)[C@H]1N
InChIInChI=1S/C21H33F3N6O3/c1-14(21(22,23)24)33-20(31)30-11-4-15(12-26-2)18(25)17(30)13-32-16-5-9-29(10-6-16)19-27-7-3-8-28-19/h3,7-8,14-18,26H,4-6,9-13,25H2,1-2H3/t14?,15?,17-,18-/m0/s1
InChIKeyTUNBPSSMGRPHLJ-RLNQZENFSA-N
MW474.53 g/mol
LogP1.79
Rot. Bonds7

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

1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 166854408) has the molecular formula C21H33F3N6O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID166854408
Molecular FormulaC21H33F3N6O3
Molecular Weight474.53 g/mol
Exact Mass474.26
IUPAC Name1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCNCC1CCN(C(=O)OC(C)C(F)(F)F)[C@@H](COC2CCN(c3ncccn3)CC2)[C@H]1N
InChIInChI=1S/C21H33F3N6O3/c1-14(21(22,23)24)33-20(31)30-11-4-15(12-26-2)18(25)17(30)13-32-16-5-9-29(10-6-16)19-27-7-3-8-28-19/h3,7-8,14-18,26H,4-6,9-13,25H2,1-2H3/t14?,15?,17-,18-/m0/s1
InChIKeyTUNBPSSMGRPHLJ-RLNQZENFSA-N
XLogP1.79
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 166854408) is 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CNCC1CCN(C(=O)OC(C)C(F)(F)F)[C@@H](COC2CCN(c3ncccn3)CC2)[C@H]1N.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is TUNBPSSMGRPHLJ-RLNQZENFSA-N. The full InChI is InChI=1S/C21H33F3N6O3/c1-14(21(22,23)24)33-20(31)30-11-4-15(12-26-2)18(25)17(30)13-32-16-5-9-29(10-6-16)19-27-7-3-8-28-19/h3,7-8,14-18,26H,4-6,9-13,25H2,1-2H3/t14?,15?,17-,18-/m0/s1.
What are the key properties of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166854408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).