N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine

C15H23F3N4O — CID 171359643

IUPACN-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine
SMILESCCN(C[C@H]1CCN(c2ccnc(COC)n2)C1)CC(F)(F)F
InChIInChI=1S/C15H23F3N4O/c1-3-21(11-15(16,17)18)8-12-5-7-22(9-12)14-4-6-19-13(20-14)10-23-2/h4,6,12H,3,5,7-11H2,1-2H3/t12-/m1/s1
InChIKeyMPYXTYFBINWQQI-GFCCVEGCSA-N
MW332.37 g/mol
LogP2.33
Rot. Bonds7

About N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine

N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 171359643) has the molecular formula C15H23F3N4O and a molecular weight of 332.37 g/mol. Its IUPAC name is N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine
PubChem CID171359643
Molecular FormulaC15H23F3N4O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC NameN-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine
SMILESCCN(C[C@H]1CCN(c2ccnc(COC)n2)C1)CC(F)(F)F
InChIInChI=1S/C15H23F3N4O/c1-3-21(11-15(16,17)18)8-12-5-7-22(9-12)14-4-6-19-13(20-14)10-23-2/h4,6,12H,3,5,7-11H2,1-2H3/t12-/m1/s1
InChIKeyMPYXTYFBINWQQI-GFCCVEGCSA-N
XLogP2.33
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine (CID 171359643) is N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine is CCN(C[C@H]1CCN(c2ccnc(COC)n2)C1)CC(F)(F)F.
What is the InChIKey of N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is MPYXTYFBINWQQI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23F3N4O/c1-3-21(11-15(16,17)18)8-12-5-7-22(9-12)14-4-6-19-13(20-14)10-23-2/h4,6,12H,3,5,7-11H2,1-2H3/t12-/m1/s1.
What are the key properties of N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine?
N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 332.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,2-trifluoro-N-[[(3R)-1-[2-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 171359643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).