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

C17H26F3N3O2 — CID 70706670

IUPAC2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol
SMILESCCN(CCO)C[C@@H]1CN(c2cc(C(F)(F)F)cc(C)n2)C[C@@H]1CO
InChIInChI=1S/C17H26F3N3O2/c1-3-22(4-5-24)8-13-9-23(10-14(13)11-25)16-7-15(17(18,19)20)6-12(2)21-16/h6-7,13-14,24-25H,3-5,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyZADBQJNQFFXRJJ-ZIAGYGMSSA-N
MW361.41 g/mol
LogP1.77
Rot. Bonds7

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

2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol (PubChem CID 70706670) has the molecular formula C17H26F3N3O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol
PubChem CID70706670
Molecular FormulaC17H26F3N3O2
Molecular Weight361.41 g/mol
Exact Mass361.20
IUPAC Name2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol
SMILESCCN(CCO)C[C@@H]1CN(c2cc(C(F)(F)F)cc(C)n2)C[C@@H]1CO
InChIInChI=1S/C17H26F3N3O2/c1-3-22(4-5-24)8-13-9-23(10-14(13)11-25)16-7-15(17(18,19)20)6-12(2)21-16/h6-7,13-14,24-25H,3-5,8-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyZADBQJNQFFXRJJ-ZIAGYGMSSA-N
XLogP1.77
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.77
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-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol?
The IUPAC name of 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol (CID 70706670) is 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol is CCN(CCO)C[C@@H]1CN(c2cc(C(F)(F)F)cc(C)n2)C[C@@H]1CO.
What is the InChIKey of 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol?
The InChIKey is ZADBQJNQFFXRJJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H26F3N3O2/c1-3-22(4-5-24)8-13-9-23(10-14(13)11-25)16-7-15(17(18,19)20)6-12(2)21-16/h6-7,13-14,24-25H,3-5,8-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol?
2-[ethyl-[[(3R,4R)-4-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol has a molecular weight of 361.41 g/mol, XLogP of 1.77, 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-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]amino]ethanol is sourced from PubChem (CID 70706670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).