N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide

C15H19F3N2O3 — CID 71687106

IUPACN-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C15H19F3N2O3/c1-23-8-14(22)19-10-4-11(7-21)20(6-10)5-9-2-12(16)15(18)13(17)3-9/h2-3,10-11,21H,4-8H2,1H3,(H,19,22)/t10-,11-/m0/s1
InChIKeyLQNGTNWHKAUQLN-QWRGUYRKSA-N
MW332.32 g/mol
LogP0.80
Rot. Bonds6

About N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide

N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide (PubChem CID 71687106) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide
PubChem CID71687106
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC NameN-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C15H19F3N2O3/c1-23-8-14(22)19-10-4-11(7-21)20(6-10)5-9-2-12(16)15(18)13(17)3-9/h2-3,10-11,21H,4-8H2,1H3,(H,19,22)/t10-,11-/m0/s1
InChIKeyLQNGTNWHKAUQLN-QWRGUYRKSA-N
XLogP0.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R,5S)-1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
CID 16726081
N-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide
CID 75536579
N-[(3R,4S,5R)-1-benzyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
CID 16726080
N~1~-[(3S,5S)-1-(2,5-Difluorobenzyl)-5-(hydroxymethyl)tetrahydro-1H-pyrrol-3-YL]-2-methoxyacetamide
CID 71687107
N-{1-[(2,3-Difluorophenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-YL}-2-methoxyacetamide
CID 71687117
N-[[(2R,3S,4R)-4-[(2-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide
CID 75536588
N-[4-(Hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-YL]cyclopropanecarboxamide
CID 110202598
N-{1-[(2,3-Difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}-2-methoxyacetamide
CID 124050192
N-{1-[(2-Chloro-6-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}-2-methoxyacetamide
CID 124050205
N-{1-[(2-Fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}-2-methoxyacetamide
CID 124050210
N-{1-[(2-Chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}-2-methoxyacetamide
CID 124050217
N-[4-(Hydroxymethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-YL]-2-methoxyacetamide
CID 124050233

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide (CID 71687106) is N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide is COCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide?
The InChIKey is LQNGTNWHKAUQLN-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-23-8-14(22)19-10-4-11(7-21)20(6-10)5-9-2-12(16)15(18)13(17)3-9/h2-3,10-11,21H,4-8H2,1H3,(H,19,22)/t10-,11-/m0/s1.
What are the key properties of N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide?
N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide has a molecular weight of 332.32 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(hydroxymethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 71687106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).