1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide

C23H24FN3O4 — CID 2355859

IUPAC1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H24FN3O4/c1-14-10-19(15(2)27(14)18-8-6-17(24)7-9-18)23(28)26-25-13-16-11-21(30-4)22(31-5)12-20(16)29-3/h6-13H,1-5H3,(H,26,28)
InChIKeyAVLRADSTPMZRLQ-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.02
Rot. Bonds7

About 1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide

1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide (PubChem CID 2355859) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide
PubChem CID2355859
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H24FN3O4/c1-14-10-19(15(2)27(14)18-8-6-17(24)7-9-18)23(28)26-25-13-16-11-21(30-4)22(31-5)12-20(16)29-3/h6-13H,1-5H3,(H,26,28)
InChIKeyAVLRADSTPMZRLQ-UHFFFAOYSA-N
XLogP4.02
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 135519903
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929290
N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929430
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846
1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide
CID 135676374
N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 35864833
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 4304608
1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 22829639
N-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3971650
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 2572789
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929253

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide (CID 2355859) is 1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide is COc1cc(OC)c(OC)cc1C=NNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide?
The InChIKey is AVLRADSTPMZRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-14-10-19(15(2)27(14)18-8-6-17(24)7-9-18)23(28)26-25-13-16-11-21(30-4)22(31-5)12-20(16)29-3/h6-13H,1-5H3,(H,26,28).
What are the key properties of 1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide?
1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide is sourced from PubChem (CID 2355859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).