N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

C22H21F2N3O3 — CID 7929430

IUPACN-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OC(F)F
InChIInChI=1S/C22H21F2N3O3/c1-14-11-18(15(2)27(14)17-7-5-4-6-8-17)21(28)26-25-13-16-9-10-19(30-22(23)24)20(12-16)29-3/h4-13,22H,1-3H3,(H,26,28)/b25-13-
InChIKeyGCVOGSSEEWCAGM-MXAYSNPKSA-N
MW413.42 g/mol
LogP4.47
Rot. Bonds7

About N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (PubChem CID 7929430) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
PubChem CID7929430
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC NameN-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OC(F)F
InChIInChI=1S/C22H21F2N3O3/c1-14-11-18(15(2)27(14)17-7-5-4-6-8-17)21(28)26-25-13-16-9-10-19(30-22(23)24)20(12-16)29-3/h4-13,22H,1-3H3,(H,26,28)/b25-13-
InChIKeyGCVOGSSEEWCAGM-MXAYSNPKSA-N
XLogP4.47
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929253
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 26821238
N-[(E)-benzylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 42991403
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929317
2,5-dimethyl-N-[(4-phenoxyphenyl)methylideneamino]-1-phenylpyrrole-3-carboxamide
CID 2403557
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929290
1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 135519903
N-[(Z)-(4-acetamidophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929263
1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide
CID 2355859
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 16553500
N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 9175187
(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015901

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (CID 7929430) is N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is COc1cc(/C=N\NC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OC(F)F.
What is the InChIKey of N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The InChIKey is GCVOGSSEEWCAGM-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-14-11-18(15(2)27(14)17-7-5-4-6-8-17)21(28)26-25-13-16-9-10-19(30-22(23)24)20(12-16)29-3/h4-13,22H,1-3H3,(H,26,28)/b25-13-.
What are the key properties of N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 7929430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).