(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C25H20Cl2FN3O3 — CID 126258363

IUPAC(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N/N=C\c1cccc(OCc2c(Cl)cccc2Cl)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C25H20Cl2FN3O3/c26-22-5-2-6-23(27)21(22)15-34-20-4-1-3-16(11-20)13-29-30-25(33)17-12-24(32)31(14-17)19-9-7-18(28)8-10-19/h1-11,13,17H,12,14-15H2,(H,30,33)/b29-13-/t17-/m0/s1
InChIKeyRCVLMMRJGZBAOY-YNJKENKXSA-N
MW500.36 g/mol
LogP5.21
Rot. Bonds7

About (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 126258363) has the molecular formula C25H20Cl2FN3O3 and a molecular weight of 500.36 g/mol. Its IUPAC name is (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID126258363
Molecular FormulaC25H20Cl2FN3O3
Molecular Weight500.36 g/mol
Exact Mass499.09
IUPAC Name(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(N/N=C\c1cccc(OCc2c(Cl)cccc2Cl)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C25H20Cl2FN3O3/c26-22-5-2-6-23(27)21(22)15-34-20-4-1-3-16(11-20)13-29-30-25(33)17-12-24(32)31(14-17)19-9-7-18(28)8-10-19/h1-11,13,17H,12,14-15H2,(H,30,33)/b29-13-/t17-/m0/s1
InChIKeyRCVLMMRJGZBAOY-YNJKENKXSA-N
XLogP5.21
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 55.21
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

(3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 126271124
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126262577
(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
(3R)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126272065
(3R)-N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126264910
1-(4-fluorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 5347410
(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
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6897458
(3R)-1-(4-fluorophenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126277703
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126159471

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 126258363) is (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(N/N=C\c1cccc(OCc2c(Cl)cccc2Cl)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RCVLMMRJGZBAOY-YNJKENKXSA-N. The full InChI is InChI=1S/C25H20Cl2FN3O3/c26-22-5-2-6-23(27)21(22)15-34-20-4-1-3-16(11-20)13-29-30-25(33)17-12-24(32)31(14-17)19-9-7-18(28)8-10-19/h1-11,13,17H,12,14-15H2,(H,30,33)/b29-13-/t17-/m0/s1.
What are the key properties of (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 500.36 g/mol, XLogP of 5.21, 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-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126258363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).