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

C26H24FN3O4 — CID 124583940

IUPAC(3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccccc1F
InChIInChI=1S/C26H24FN3O4/c27-22-8-4-5-9-23(22)29-24(31)17-34-21-12-10-20(11-13-21)30-16-19(14-25(30)32)26(33)28-15-18-6-2-1-3-7-18/h1-13,19H,14-17H2,(H,28,33)(H,29,31)/t19-/m0/s1
InChIKeyKNZKYNIJKKFMRR-IBGZPJMESA-N
MW461.49 g/mol
LogP3.51
Rot. Bonds8

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

(3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 124583940) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID124583940
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name(3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccccc1F
InChIInChI=1S/C26H24FN3O4/c27-22-8-4-5-9-23(22)29-24(31)17-34-21-12-10-20(11-13-21)30-16-19(14-25(30)32)26(33)28-15-18-6-2-1-3-7-18/h1-13,19H,14-17H2,(H,28,33)(H,29,31)/t19-/m0/s1
InChIKeyKNZKYNIJKKFMRR-IBGZPJMESA-N
XLogP3.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126156409
(3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079891
(3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 126134009
(3R)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124582438
(3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124582439
(3R)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124582043
(3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124582044
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124579857
(3R)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126162227
(3R)-1-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126140941
(3R)-1-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126142833
(3S)-1-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126142836

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 124583940) is (3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccccc1F.
What is the InChIKey of (3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KNZKYNIJKKFMRR-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24FN3O4/c27-22-8-4-5-9-23(22)29-24(31)17-34-21-12-10-20(11-13-21)30-16-19(14-25(30)32)26(33)28-15-18-6-2-1-3-7-18/h1-13,19H,14-17H2,(H,28,33)(H,29,31)/t19-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124583940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).