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

C19H18FN3O4 — CID 1079891

IUPAC(3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C1
InChIInChI=1S/C19H18FN3O4/c20-15-3-1-2-4-16(15)22-17(24)11-27-14-7-5-13(6-8-14)23-10-12(19(21)26)9-18(23)25/h1-8,12H,9-11H2,(H2,21,26)(H,22,24)/t12-/m0/s1
InChIKeyBZRKWJVOUWMROZ-LBPRGKRZSA-N
MW371.37 g/mol
LogP1.68
Rot. Bonds6

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

(3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 1079891) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is (3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID1079891
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name(3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C1
InChIInChI=1S/C19H18FN3O4/c20-15-3-1-2-4-16(15)22-17(24)11-27-14-7-5-13(6-8-14)23-10-12(19(21)26)9-18(23)25/h1-8,12H,9-11H2,(H2,21,26)(H,22,24)/t12-/m0/s1
InChIKeyBZRKWJVOUWMROZ-LBPRGKRZSA-N
XLogP1.68
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124583940
(3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079906
(3R)-1-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079900
(3S)-1-(4-ethoxyphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6549615
(3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40976956
(3R)-1-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079914
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7729115
1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 3996571
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863
[2-(2-ethoxyanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312460
(3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 126134009
1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697856

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 1079891) is (3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is NC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C1.
What is the InChIKey of (3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BZRKWJVOUWMROZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18FN3O4/c20-15-3-1-2-4-16(15)22-17(24)11-27-14-7-5-13(6-8-14)23-10-12(19(21)26)9-18(23)25/h1-8,12H,9-11H2,(H2,21,26)(H,22,24)/t12-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 371.37 g/mol, XLogP of 1.68, 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-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 1079891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).