N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide

C20H20ClFN2O4 — CID 130304866

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(C(CO)c2ccccc2)C1=O
InChIInChI=1S/C20H20ClFN2O4/c21-15-8-13(9-16(22)10-15)11-23-18(26)20(28)6-7-24(19(20)27)17(12-25)14-4-2-1-3-5-14/h1-5,8-10,17,25,28H,6-7,11-12H2,(H,23,26)
InChIKeyRHFGHLCLDFNYFL-UHFFFAOYSA-N
MW406.84 g/mol
LogP1.79
Rot. Bonds6

About N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide

N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 130304866) has the molecular formula C20H20ClFN2O4 and a molecular weight of 406.84 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID130304866
Molecular FormulaC20H20ClFN2O4
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(C(CO)c2ccccc2)C1=O
InChIInChI=1S/C20H20ClFN2O4/c21-15-8-13(9-16(22)10-15)11-23-18(26)20(28)6-7-24(19(20)27)17(12-25)14-4-2-1-3-5-14/h1-5,8-10,17,25,28H,6-7,11-12H2,(H,23,26)
InChIKeyRHFGHLCLDFNYFL-UHFFFAOYSA-N
XLogP1.79
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 56960952
(2R,3R)-N-benzyl-4-(2-(3-chlorophenyl)pyrrolidin-1-yl)-2,3-dihydroxy-4-oxobutanamide
CID 11668526
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 118870021
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylpropyl]pyrrolidine-3-carboxamide
CID 118884326
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 130304862
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide
CID 118884319
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide
CID 118884320
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56958949
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-ethyl-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56958950
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-hydroxypropyl)-2-oxopyrrolidine-3-carboxamide
CID 56958954
N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56959099
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide
CID 56961094

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide (CID 130304866) is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(C(CO)c2ccccc2)C1=O.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is RHFGHLCLDFNYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O4/c21-15-8-13(9-16(22)10-15)11-23-18(26)20(28)6-7-24(19(20)27)17(12-25)14-4-2-1-3-5-14/h1-5,8-10,17,25,28H,6-7,11-12H2,(H,23,26).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide?
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 406.84 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-hydroxy-1-phenylethyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 130304866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).