N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide

C23H27FN2O4 — CID 139023926

IUPACN-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CCC(=O)N2Cc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C23H27FN2O4/c1-3-29-20-11-7-17(13-21(20)30-4-2)14-25-23(28)19-10-12-22(27)26(19)15-16-5-8-18(24)9-6-16/h5-9,11,13,19H,3-4,10,12,14-15H2,1-2H3,(H,25,28)
InChIKeyJHBKOXLGQPGGKD-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.43
Rot. Bonds9

About N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide

N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 139023926) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID139023926
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CCC(=O)N2Cc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C23H27FN2O4/c1-3-29-20-11-7-17(13-21(20)30-4-2)14-25-23(28)19-10-12-22(27)26(19)15-16-5-8-18(24)9-6-16/h5-9,11,13,19H,3-4,10,12,14-15H2,1-2H3,(H,25,28)
InChIKeyJHBKOXLGQPGGKD-UHFFFAOYSA-N
XLogP3.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 139023921
2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125153610
(2S)-N-[(4-fluorophenyl)methyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95739130
(2S)-N-[(3,4-dichlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458133
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 50797727
N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3042469
N-[(4-chlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 42642595
1-cyclopentyl-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 122176507
N-[(4-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 46774662
(3R)-N-[(3,4-diethoxyphenyl)methyl]-1-methylpiperidine-3-carboxamide
CID 95396834
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
1-(2-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 42904798

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide (CID 139023926) is N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide is CCOc1ccc(CNC(=O)C2CCC(=O)N2Cc2ccc(F)cc2)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is JHBKOXLGQPGGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-3-29-20-11-7-17(13-21(20)30-4-2)14-25-23(28)19-10-12-22(27)26(19)15-16-5-8-18(24)9-6-16/h5-9,11,13,19H,3-4,10,12,14-15H2,1-2H3,(H,25,28).
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 139023926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).