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

C19H28F3N5O3 — CID 166854310

IUPAC1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC[C@H](N)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C19H28F3N5O3/c1-13(19(20,21)22)30-18(28)27-9-2-4-15(23)16(27)12-29-14-5-10-26(11-6-14)17-24-7-3-8-25-17/h3,7-8,13-16H,2,4-6,9-12,23H2,1H3/t13?,15-,16-/m0/s1
InChIKeyPRAYCETWFQZKLL-FMYDAXTQSA-N
MW431.46 g/mol
LogP2.34
Rot. Bonds5

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

1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 166854310) has the molecular formula C19H28F3N5O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID166854310
Molecular FormulaC19H28F3N5O3
Molecular Weight431.46 g/mol
Exact Mass431.21
IUPAC Name1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC[C@H](N)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F
InChIInChI=1S/C19H28F3N5O3/c1-13(19(20,21)22)30-18(28)27-9-2-4-15(23)16(27)12-29-14-5-10-26(11-6-14)17-24-7-3-8-25-17/h3,7-8,13-16H,2,4-6,9-12,23H2,1H3/t13?,15-,16-/m0/s1
InChIKeyPRAYCETWFQZKLL-FMYDAXTQSA-N
XLogP2.34
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-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-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 166854310) is 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-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-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-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CC(OC(=O)N1CCC[C@H](N)[C@@H]1COC1CCN(c2ncccn2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is PRAYCETWFQZKLL-FMYDAXTQSA-N. The full InChI is InChI=1S/C19H28F3N5O3/c1-13(19(20,21)22)30-18(28)27-9-2-4-15(23)16(27)12-29-14-5-10-26(11-6-14)17-24-7-3-8-25-17/h3,7-8,13-16H,2,4-6,9-12,23H2,1H3/t13?,15-,16-/m0/s1.
What are the key properties of 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166854310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).