[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C18H25F3N2O3 — CID 70780992

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CO
InChIInChI=1S/C18H25F3N2O3/c1-22(6-7-26-2)9-14-10-23(11-15(14)12-24)17(25)13-4-3-5-16(8-13)18(19,20)21/h3-5,8,14-15,24H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyFJBHGFKANJNUIG-HUUCEWRRSA-N
MW374.40 g/mol
LogP1.96
Rot. Bonds7

About [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 70780992) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID70780992
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CO
InChIInChI=1S/C18H25F3N2O3/c1-22(6-7-26-2)9-14-10-23(11-15(14)12-24)17(25)13-4-3-5-16(8-13)18(19,20)21/h3-5,8,14-15,24H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyFJBHGFKANJNUIG-HUUCEWRRSA-N
XLogP1.96
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 70780992) is [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is COCCN(C)C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is FJBHGFKANJNUIG-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-22(6-7-26-2)9-14-10-23(11-15(14)12-24)17(25)13-4-3-5-16(8-13)18(19,20)21/h3-5,8,14-15,24H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 374.40 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 70780992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).