2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol

C16H24F3N3O2 — CID 70709352

IUPAC2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol
SMILESCCN(CCO)C[C@@H]1CN(c2cccc(C(F)(F)F)n2)C[C@@H]1CO
InChIInChI=1S/C16H24F3N3O2/c1-2-21(6-7-23)8-12-9-22(10-13(12)11-24)15-5-3-4-14(20-15)16(17,18)19/h3-5,12-13,23-24H,2,6-11H2,1H3/t12-,13-/m1/s1
InChIKeyKGDVIJKWWUYQGJ-CHWSQXEVSA-N
MW347.38 g/mol
LogP1.46
Rot. Bonds7

About 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol

2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol (PubChem CID 70709352) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol
PubChem CID70709352
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol
SMILESCCN(CCO)C[C@@H]1CN(c2cccc(C(F)(F)F)n2)C[C@@H]1CO
InChIInChI=1S/C16H24F3N3O2/c1-2-21(6-7-23)8-12-9-22(10-13(12)11-24)15-5-3-4-14(20-15)16(17,18)19/h3-5,12-13,23-24H,2,6-11H2,1H3/t12-,13-/m1/s1
InChIKeyKGDVIJKWWUYQGJ-CHWSQXEVSA-N
XLogP1.46
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol?
The IUPAC name of 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol (CID 70709352) is 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol is CCN(CCO)C[C@@H]1CN(c2cccc(C(F)(F)F)n2)C[C@@H]1CO.
What is the InChIKey of 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol?
The InChIKey is KGDVIJKWWUYQGJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-2-21(6-7-23)8-12-9-22(10-13(12)11-24)15-5-3-4-14(20-15)16(17,18)19/h3-5,12-13,23-24H,2,6-11H2,1H3/t12-,13-/m1/s1.
What are the key properties of 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol?
2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol has a molecular weight of 347.38 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol is sourced from PubChem (CID 70709352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).