(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C20H20FN3O4 — CID 7477511

IUPAC(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C20H20FN3O4/c1-22-20(27)13-10-19(26)24(11-13)16-6-8-17(9-7-16)28-12-18(25)23-15-4-2-14(21)3-5-15/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,25)/t13-/m0/s1
InChIKeyCCBMBUZMXOCUFW-ZDUSSCGKSA-N
MW385.40 g/mol
LogP1.94
Rot. Bonds6

About (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 7477511) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID7477511
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C20H20FN3O4/c1-22-20(27)13-10-19(26)24(11-13)16-6-8-17(9-7-16)28-12-18(25)23-15-4-2-14(21)3-5-15/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,25)/t13-/m0/s1
InChIKeyCCBMBUZMXOCUFW-ZDUSSCGKSA-N
XLogP1.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 6493074
(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40976967
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 40977684
(3R)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 40975808
(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 40975809
(3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 7477557
(3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 7910780
(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 7477579
(3R)-1-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079900
(3S)-1-[4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 126130235
1-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 6493079

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 7477511) is (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1.
What is the InChIKey of (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CCBMBUZMXOCUFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-22-20(27)13-10-19(26)24(11-13)16-6-8-17(9-7-16)28-12-18(25)23-15-4-2-14(21)3-5-15/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,25)/t13-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 385.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7477511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).