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

C18H14ClF3N2O3 — CID 56960531

IUPAC(3S)-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-/m0/s1
InChIKeyAFBKQTQTOPRKAW-SFHVURJKSA-N
MW398.77 g/mol
LogP2.54
Rot. Bonds4

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

(3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 56960531) has the molecular formula C18H14ClF3N2O3 and a molecular weight of 398.77 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID56960531
Molecular FormulaC18H14ClF3N2O3
Molecular Weight398.77 g/mol
Exact Mass398.06
IUPAC Name(3S)-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-/m0/s1
InChIKeyAFBKQTQTOPRKAW-SFHVURJKSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 56960531) is (3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-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 (3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is AFBKQTQTOPRKAW-SFHVURJKSA-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-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
(3S)-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 (3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56960531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).