(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C18H15ClF2N2O3 — CID 56960948

IUPAC(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H15ClF2N2O3/c19-12-7-11(8-14(21)9-12)10-22-16(24)18(26)5-6-23(17(18)25)15-3-1-13(20)2-4-15/h1-4,7-9,26H,5-6,10H2,(H,22,24)/t18-/m0/s1
InChIKeyOOATXOSPTAKFOG-SFHVURJKSA-N
MW380.78 g/mol
LogP2.40
Rot. Bonds4

About (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 56960948) has the molecular formula C18H15ClF2N2O3 and a molecular weight of 380.78 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID56960948
Molecular FormulaC18H15ClF2N2O3
Molecular Weight380.78 g/mol
Exact Mass380.07
IUPAC Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H15ClF2N2O3/c19-12-7-11(8-14(21)9-12)10-22-16(24)18(26)5-6-23(17(18)25)15-3-1-13(20)2-4-15/h1-4,7-9,26H,5-6,10H2,(H,22,24)/t18-/m0/s1
InChIKeyOOATXOSPTAKFOG-SFHVURJKSA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 52.40
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-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 56960948) is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc(F)cc2)C1=O.
What is the InChIKey of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is OOATXOSPTAKFOG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15ClF2N2O3/c19-12-7-11(8-14(21)9-12)10-22-16(24)18(26)5-6-23(17(18)25)15-3-1-13(20)2-4-15/h1-4,7-9,26H,5-6,10H2,(H,22,24)/t18-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 380.78 g/mol, XLogP of 2.40, 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-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56960948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).