1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C20H16ClF4N3O4 — CID 141376897

IUPAC1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1(O)CCN(c2ccc(C(F)(F)F)c(C(=O)NCc3cc(F)cc(Cl)c3)c2)C1=O
InChIInChI=1S/C20H16ClF4N3O4/c21-11-5-10(6-12(22)7-11)9-27-16(29)14-8-13(1-2-15(14)20(23,24)25)28-4-3-19(32,17(26)30)18(28)31/h1-2,5-8,32H,3-4,9H2,(H2,26,30)(H,27,29)
InChIKeyYINDARXAUUPMBB-UHFFFAOYSA-N
MW473.81 g/mol
LogP2.38
Rot. Bonds5

About 1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 141376897) has the molecular formula C20H16ClF4N3O4 and a molecular weight of 473.81 g/mol. Its IUPAC name is 1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID141376897
Molecular FormulaC20H16ClF4N3O4
Molecular Weight473.81 g/mol
Exact Mass473.08
IUPAC Name1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1(O)CCN(c2ccc(C(F)(F)F)c(C(=O)NCc3cc(F)cc(Cl)c3)c2)C1=O
InChIInChI=1S/C20H16ClF4N3O4/c21-11-5-10(6-12(22)7-11)9-27-16(29)14-8-13(1-2-15(14)20(23,24)25)28-4-3-19(32,17(26)30)18(28)31/h1-2,5-8,32H,3-4,9H2,(H2,26,30)(H,27,29)
InChIKeyYINDARXAUUPMBB-UHFFFAOYSA-N
XLogP2.38
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.81
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 141376897) is 1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is NC(=O)C1(O)CCN(c2ccc(C(F)(F)F)c(C(=O)NCc3cc(F)cc(Cl)c3)c2)C1=O.
What is the InChIKey of 1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is YINDARXAUUPMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O4/c21-11-5-10(6-12(22)7-11)9-27-16(29)14-8-13(1-2-15(14)20(23,24)25)28-4-3-19(32,17(26)30)18(28)31/h1-2,5-8,32H,3-4,9H2,(H2,26,30)(H,27,29).
What are the key properties of 1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 473.81 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 141376897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).