N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide

C24H26FN3O5 — CID 42433407

IUPACN-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
SMILESCN(C[C@@H]1COCCO1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O
InChIInChI=1S/C24H26FN3O5/c1-27(15-20-16-32-8-9-33-20)21(29)11-24(18-5-2-6-19(25)10-18)12-22(30)28(23(24)31)14-17-4-3-7-26-13-17/h2-7,10,13,20H,8-9,11-12,14-16H2,1H3/t20-,24+/m1/s1
InChIKeyACNAWVLMVWPFJY-YKSBVNFPSA-N
MW455.49 g/mol
LogP1.68
Rot. Bonds7

About N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide

N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 42433407) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
PubChem CID42433407
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
SMILESCN(C[C@@H]1COCCO1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O
InChIInChI=1S/C24H26FN3O5/c1-27(15-20-16-32-8-9-33-20)21(29)11-24(18-5-2-6-19(25)10-18)12-22(30)28(23(24)31)14-17-4-3-7-26-13-17/h2-7,10,13,20H,8-9,11-12,14-16H2,1H3/t20-,24+/m1/s1
InChIKeyACNAWVLMVWPFJY-YKSBVNFPSA-N
XLogP1.68
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45211853
2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
CID 42170042
3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 126465429
(3R)-3-(3-fluorophenyl)-3-[2-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42432776
2-[(3S)-2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]acetamide
CID 125160229
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 45221700
(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42432454
(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42379947
N-benzyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 45168626
(3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42274628
N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 45201004
2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methylacetamide
CID 26332977

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide (CID 42433407) is N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide is CN(C[C@@H]1COCCO1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O.
What is the InChIKey of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is ACNAWVLMVWPFJY-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-27(15-20-16-32-8-9-33-20)21(29)11-24(18-5-2-6-19(25)10-18)12-22(30)28(23(24)31)14-17-4-3-7-26-13-17/h2-7,10,13,20H,8-9,11-12,14-16H2,1H3/t20-,24+/m1/s1.
What are the key properties of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide?
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 455.49 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 42433407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).