N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide

C15H20F3N3O2 — CID 128966688

IUPACN-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCN1CC[C@@H](CNC(=O)COCC(F)(F)F)[C@@H]1c1cccnc1
InChIInChI=1S/C15H20F3N3O2/c1-21-6-4-12(14(21)11-3-2-5-19-7-11)8-20-13(22)9-23-10-15(16,17)18/h2-3,5,7,12,14H,4,6,8-10H2,1H3,(H,20,22)/t12-,14-/m0/s1
InChIKeyMCRUNRSOCFLMGU-JSGCOSHPSA-N
MW331.34 g/mol
LogP1.77
Rot. Bonds6

About N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 128966688) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID128966688
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC NameN-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCN1CC[C@@H](CNC(=O)COCC(F)(F)F)[C@@H]1c1cccnc1
InChIInChI=1S/C15H20F3N3O2/c1-21-6-4-12(14(21)11-3-2-5-19-7-11)8-20-13(22)9-23-10-15(16,17)18/h2-3,5,7,12,14H,4,6,8-10H2,1H3,(H,20,22)/t12-,14-/m0/s1
InChIKeyMCRUNRSOCFLMGU-JSGCOSHPSA-N
XLogP1.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 128966688) is N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide is CN1CC[C@@H](CNC(=O)COCC(F)(F)F)[C@@H]1c1cccnc1.
What is the InChIKey of N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is MCRUNRSOCFLMGU-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-21-6-4-12(14(21)11-3-2-5-19-7-11)8-20-13(22)9-23-10-15(16,17)18/h2-3,5,7,12,14H,4,6,8-10H2,1H3,(H,20,22)/t12-,14-/m0/s1.
What are the key properties of N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 331.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 128966688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).