(3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide

C28H28FN3O4 — CID 126265775

IUPAC(3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(/C=N\NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C28H28FN3O4/c1-18-4-10-24(12-19(18)2)32-16-22(14-27(32)33)28(34)31-30-15-21-7-11-25(26(13-21)35-3)36-17-20-5-8-23(29)9-6-20/h4-13,15,22H,14,16-17H2,1-3H3,(H,31,34)/b30-15-/t22-/m0/s1
InChIKeyBHAZYCKPZSFULH-IPVLUDNLSA-N
MW489.55 g/mol
LogP4.53
Rot. Bonds8

About (3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126265775) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
PubChem CID126265775
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name(3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(/C=N\NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C28H28FN3O4/c1-18-4-10-24(12-19(18)2)32-16-22(14-27(32)33)28(34)31-30-15-21-7-11-25(26(13-21)35-3)36-17-20-5-8-23(29)9-6-20/h4-13,15,22H,14,16-17H2,1-3H3,(H,31,34)/b30-15-/t22-/m0/s1
InChIKeyBHAZYCKPZSFULH-IPVLUDNLSA-N
XLogP4.53
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-(4-fluorophenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126277703
(3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126279701
(3S)-1-(4-chlorophenyl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126265368
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 126171787
(3S)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 126258840
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6897458
(3R)-N-[(Z)-benzylideneamino]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126159429
(3R)-1-(4-fluorophenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 126163355
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 51342273
(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126269211
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126159471
methyl N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 9075501

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide (CID 126265775) is (3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide is COc1cc(/C=N\NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BHAZYCKPZSFULH-IPVLUDNLSA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-18-4-10-24(12-19(18)2)32-16-22(14-27(32)33)28(34)31-30-15-21-7-11-25(26(13-21)35-3)36-17-20-5-8-23(29)9-6-20/h4-13,15,22H,14,16-17H2,1-3H3,(H,31,34)/b30-15-/t22-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126265775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).