(3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C25H21ClFN3O3 — CID 126271124

IUPAC(3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N/N=C\c1cccc(OCc2ccccc2Cl)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C25H21ClFN3O3/c26-23-7-2-1-5-18(23)16-33-22-6-3-4-17(12-22)14-28-29-25(32)19-13-24(31)30(15-19)21-10-8-20(27)9-11-21/h1-12,14,19H,13,15-16H2,(H,29,32)/b28-14-/t19-/m0/s1
InChIKeyNAURTYFRIJHIPV-RYNWWGPNSA-N
MW465.91 g/mol
LogP4.56
Rot. Bonds7

About (3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 126271124) has the molecular formula C25H21ClFN3O3 and a molecular weight of 465.91 g/mol. Its IUPAC name is (3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID126271124
Molecular FormulaC25H21ClFN3O3
Molecular Weight465.91 g/mol
Exact Mass465.13
IUPAC Name(3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N/N=C\c1cccc(OCc2ccccc2Cl)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C25H21ClFN3O3/c26-23-7-2-1-5-18(23)16-33-22-6-3-4-17(12-22)14-28-29-25(32)19-13-24(31)30(15-19)21-10-8-20(27)9-11-21/h1-12,14,19H,13,15-16H2,(H,29,32)/b28-14-/t19-/m0/s1
InChIKeyNAURTYFRIJHIPV-RYNWWGPNSA-N
XLogP4.56
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126272065
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 126258363
(3R)-1-(4-fluorophenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 126163355
(3R)-1-(4-chlorophenyl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126261630
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126262577
(3S)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 126258840
(3R)-N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126264910
(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126259756
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 126171787
(3R)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40529880
1-(4-fluorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 5347410
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6897458

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 126271124) is (3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(N/N=C\c1cccc(OCc2ccccc2Cl)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NAURTYFRIJHIPV-RYNWWGPNSA-N. The full InChI is InChI=1S/C25H21ClFN3O3/c26-23-7-2-1-5-18(23)16-33-22-6-3-4-17(12-22)14-28-29-25(32)19-13-24(31)30(15-19)21-10-8-20(27)9-11-21/h1-12,14,19H,13,15-16H2,(H,29,32)/b28-14-/t19-/m0/s1.
What are the key properties of (3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 465.91 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126271124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).