N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

C21H20F2N2O4 — CID 43048889

IUPACN-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1ccc(F)cc1F)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H20F2N2O4/c1-24(11-13-2-3-15(22)9-17(13)23)21(27)14-8-20(26)25(12-14)16-4-5-18-19(10-16)29-7-6-28-18/h2-5,9-10,14H,6-8,11-12H2,1H3
InChIKeyAUGXKYSGDRIDKZ-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.75
Rot. Bonds4

About N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 43048889) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID43048889
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1ccc(F)cc1F)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H20F2N2O4/c1-24(11-13-2-3-15(22)9-17(13)23)21(27)14-8-20(26)25(12-14)16-4-5-18-19(10-16)29-7-6-28-18/h2-5,9-10,14H,6-8,11-12H2,1H3
InChIKeyAUGXKYSGDRIDKZ-UHFFFAOYSA-N
XLogP2.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30253438
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30796584
(3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 2559806
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 24552147
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55581832
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55980123
N-(cyclohexylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46548801
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3,4-dimethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55573840
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46587179
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9097641
methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate
CID 42955864
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136835342

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 43048889) is N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(Cc1ccc(F)cc1F)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AUGXKYSGDRIDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c1-24(11-13-2-3-15(22)9-17(13)23)21(27)14-8-20(26)25(12-14)16-4-5-18-19(10-16)29-7-6-28-18/h2-5,9-10,14H,6-8,11-12H2,1H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 402.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43048889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).