N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C24H24FN3O3 — CID 4057922

IUPACN-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCC(CCc1ccc2c(c1)OCO2)=NNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C24H24FN3O3/c1-15(4-5-18-6-11-22-23(13-18)31-14-30-22)26-27-24(29)21-12-16(2)28(17(21)3)20-9-7-19(25)8-10-20/h6-13H,4-5,14H2,1-3H3,(H,27,29)
InChIKeyBQUFCNCSVYYMPE-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.70
Rot. Bonds6

About N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 4057922) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID4057922
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCC(CCc1ccc2c(c1)OCO2)=NNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C24H24FN3O3/c1-15(4-5-18-6-11-22-23(13-18)31-14-30-22)26-27-24(29)21-12-16(2)28(17(21)3)20-9-7-19(25)8-10-20/h6-13H,4-5,14H2,1-3H3,(H,27,29)
InChIKeyBQUFCNCSVYYMPE-UHFFFAOYSA-N
XLogP4.70
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.70
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-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide
CID 4161333
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233501
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 56807556
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 6381576
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 6057669
2,5-dimethyl-N-[(Z)-5-methylhexan-2-ylideneamino]-1-phenylpyrrole-3-carboxamide
CID 7929331
2-(1,3-benzodioxol-5-ylmethylamino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654726
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55992821
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2571767
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55595431

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 4057922) is N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is CC(CCc1ccc2c(c1)OCO2)=NNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is BQUFCNCSVYYMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-15(4-5-18-6-11-22-23(13-18)31-14-30-22)26-27-24(29)21-12-16(2)28(17(21)3)20-9-7-19(25)8-10-20/h6-13H,4-5,14H2,1-3H3,(H,27,29).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 4057922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).