2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide

C15H19F3N2O2 — CID 123770569

IUPAC2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)CC1C(F)C(O)C(C(F)F)N1Cc1ccccc1
InChIInChI=1S/C15H19F3N2O2/c1-19-11(21)7-10-12(16)14(22)13(15(17)18)20(10)8-9-5-3-2-4-6-9/h2-6,10,12-15,22H,7-8H2,1H3,(H,19,21)
InChIKeyOBWQDBMFQPGGOR-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.34
Rot. Bonds5

About 2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide

2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide (PubChem CID 123770569) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide
PubChem CID123770569
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)CC1C(F)C(O)C(C(F)F)N1Cc1ccccc1
InChIInChI=1S/C15H19F3N2O2/c1-19-11(21)7-10-12(16)14(22)13(15(17)18)20(10)8-9-5-3-2-4-6-9/h2-6,10,12-15,22H,7-8H2,1H3,(H,19,21)
InChIKeyOBWQDBMFQPGGOR-UHFFFAOYSA-N
XLogP1.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide
CID 90059695
2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide
CID 118404473
N-[[(2R,3S,4R,5R)-1-benzyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 118404468
N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 90059668
(2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide
CID 73335561
2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide
CID 172784077
(3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 90064715
2-(1-benzyl-5-oxopyrrolidin-3-yl)-N-methylacetamide
CID 139763375
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 15487669

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide (CID 123770569) is 2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide is CNC(=O)CC1C(F)C(O)C(C(F)F)N1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide?
The InChIKey is OBWQDBMFQPGGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-19-11(21)7-10-12(16)14(22)13(15(17)18)20(10)8-9-5-3-2-4-6-9/h2-6,10,12-15,22H,7-8H2,1H3,(H,19,21).
What are the key properties of 2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide?
2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide has a molecular weight of 316.32 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(difluoromethyl)-3-fluoro-4-hydroxypyrrolidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 123770569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).