6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide

C28H35FN4O3 — CID 87727892

IUPAC6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide
SMILESCc1cc(NC(CCCCNC(=O)Cc2ccc(-n3c(C)ccc3C)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C28H35FN4O3/c1-18-15-23(16-19(2)27(18)29)31-25(28(35)32-36)7-5-6-14-30-26(34)17-22-10-12-24(13-11-22)33-20(3)8-9-21(33)4/h8-13,15-16,25,31,36H,5-7,14,17H2,1-4H3,(H,30,34)(H,32,35)
InChIKeyIDCPLVZCUKHIRH-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.67
Rot. Bonds11

About 6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide

6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide (PubChem CID 87727892) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide
PubChem CID87727892
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide
SMILESCc1cc(NC(CCCCNC(=O)Cc2ccc(-n3c(C)ccc3C)cc2)C(=O)NO)cc(C)c1F
InChIInChI=1S/C28H35FN4O3/c1-18-15-23(16-19(2)27(18)29)31-25(28(35)32-36)7-5-6-14-30-26(34)17-22-10-12-24(13-11-22)33-20(3)8-9-21(33)4/h8-13,15-16,25,31,36H,5-7,14,17H2,1-4H3,(H,30,34)(H,32,35)
InChIKeyIDCPLVZCUKHIRH-UHFFFAOYSA-N
XLogP4.67
TPSA95.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]carbamate
CID 87720869
6-[[4-(dimethylamino)phenyl]sulfonylamino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide
CID 87721429
3-[[5-(4-fluoro-3,5-dimethylanilino)-6-(hydroxyamino)-6-oxohexyl]sulfamoyl]benzoic acid
CID 87720879
2-(3-fluoro-2,4-dimethylanilino)-N-hydroxyhexanamide
CID 87721438
5-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682556
N-(4-aminobutyl)-2-(4-methylphenyl)acetamide
CID 60895939
2-[4-(2,6-dimethyl-4-oxo-1-pyridinyl)phenyl]acetic acid
CID 79023796
(2S)-2-amino-N-hydroxy-5-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
CID 87749823
S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate
CID 54260864
N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 22579866
potassium 2,6-bis[(2-phenylacetyl)amino]hexanoate
CID 23703834
methyl 2-[[2-[4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 60555908

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide?
The IUPAC name of 6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide (CID 87727892) is 6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide.
What is the SMILES notation for 6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide?
The canonical SMILES for 6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide is Cc1cc(NC(CCCCNC(=O)Cc2ccc(-n3c(C)ccc3C)cc2)C(=O)NO)cc(C)c1F.
What is the InChIKey of 6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide?
The InChIKey is IDCPLVZCUKHIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-18-15-23(16-19(2)27(18)29)31-25(28(35)32-36)7-5-6-14-30-26(34)17-22-10-12-24(13-11-22)33-20(3)8-9-21(33)4/h8-13,15-16,25,31,36H,5-7,14,17H2,1-4H3,(H,30,34)(H,32,35).
What are the key properties of 6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide?
6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide has a molecular weight of 494.61 g/mol, XLogP of 4.67, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetyl]amino]-2-(4-fluoro-3,5-dimethylanilino)-N-hydroxyhexanamide is sourced from PubChem (CID 87727892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).