N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C21H22ClFN2O5 — CID 3429451

IUPACN-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESCOc1cc(C(=O)N(CN2CCCC2=O)c2ccc(F)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C21H22ClFN2O5/c1-28-17-9-13(10-18(29-2)20(17)30-3)21(27)25(12-24-8-4-5-19(24)26)14-6-7-16(23)15(22)11-14/h6-7,9-11H,4-5,8,12H2,1-3H3
InChIKeyAFYGKBOTGDIVNW-UHFFFAOYSA-N
MW436.87 g/mol
LogP3.73
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 3429451) has the molecular formula C21H22ClFN2O5 and a molecular weight of 436.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID3429451
Molecular FormulaC21H22ClFN2O5
Molecular Weight436.87 g/mol
Exact Mass436.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESCOc1cc(C(=O)N(CN2CCCC2=O)c2ccc(F)c(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C21H22ClFN2O5/c1-28-17-9-13(10-18(29-2)20(17)30-3)21(27)25(12-24-8-4-5-19(24)26)14-6-7-16(23)15(22)11-14/h6-7,9-11H,4-5,8,12H2,1-3H3
InChIKeyAFYGKBOTGDIVNW-UHFFFAOYSA-N
XLogP3.73
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide
CID 4175486
5-bromo-N-(3-chloro-4-fluorophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]furan-2-carboxamide
CID 4148078
N-(3-chloro-4-methylphenyl)-4-fluoro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4099523
5-chloro-N-(3-chlorophenyl)-2-methoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4582519
3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4256667
N-(4-fluorophenyl)-3,4-dimethyl-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3244651
4-chloro-N-(3-chlorophenyl)-3-nitro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3576394
3-chloro-4,5-dimethoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46399730
3-methyl-N-(4-methylphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3340241
2-ethoxy-N-(4-methoxyphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4114456
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 91888369
(2S)-N-(3-chloro-4-fluorophenyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 97337805

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 3429451) is N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide is COc1cc(C(=O)N(CN2CCCC2=O)c2ccc(F)c(Cl)c2)cc(OC)c1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is AFYGKBOTGDIVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O5/c1-28-17-9-13(10-18(29-2)20(17)30-3)21(27)25(12-24-8-4-5-19(24)26)14-6-7-16(23)15(22)11-14/h6-7,9-11H,4-5,8,12H2,1-3H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 436.87 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3,4,5-trimethoxy-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 3429451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).