(3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C18H14ClF3N2O3 — CID 56960671

IUPAC(3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@]1(O)CCN(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C18H14ClF3N2O3/c19-12-3-1-2-10(15(12)22)9-23-16(25)18(27)6-7-24(17(18)26)14-5-4-11(20)8-13(14)21/h1-5,8,27H,6-7,9H2,(H,23,25)/t18-/m1/s1
InChIKeyAFBKQTQTOPRKAW-GOSISDBHSA-N
MW398.77 g/mol
LogP2.54
Rot. Bonds4

About (3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

(3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 56960671) has the molecular formula C18H14ClF3N2O3 and a molecular weight of 398.77 g/mol. Its IUPAC name is (3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID56960671
Molecular FormulaC18H14ClF3N2O3
Molecular Weight398.77 g/mol
Exact Mass398.06
IUPAC Name(3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@]1(O)CCN(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C18H14ClF3N2O3/c19-12-3-1-2-10(15(12)22)9-23-16(25)18(27)6-7-24(17(18)26)14-5-4-11(20)8-13(14)21/h1-5,8,27H,6-7,9H2,(H,23,25)/t18-/m1/s1
InChIKeyAFBKQTQTOPRKAW-GOSISDBHSA-N
XLogP2.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-(3-Chloro-5-fluorobenzyl)-3-hydroxy-2-oxo-1-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)pyrrolidine-3-carboxamide
CID 89893622
(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide
CID 89893711
Bicyclic hydroxy-1H-pyrrolopyridine-trione, 5b
CID 56934291
(3S)-N-[(3-chlorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56959669
(3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56959670
(3S)-N-benzyl-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56959817
(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56960816
(3S)-N-[(3,5-dichlorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56960946
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 56960952
(3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide
CID 71815970
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 89855873
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-3-carboxamide
CID 89855890

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 56960671) is (3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cccc(Cl)c1F)[C@]1(O)CCN(c2ccc(F)cc2F)C1=O.
What is the InChIKey of (3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is AFBKQTQTOPRKAW-GOSISDBHSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3/c19-12-3-1-2-10(15(12)22)9-23-16(25)18(27)6-7-24(17(18)26)14-5-4-11(20)8-13(14)21/h1-5,8,27H,6-7,9H2,(H,23,25)/t18-/m1/s1.
What are the key properties of (3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
(3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 398.77 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56960671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).