N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide

C26H34F2N2O — CID 138712356

IUPACN-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide
SMILESC=C/C=C\C1=C(C=C)C(C)(C)N(c2c(F)c(C)c(NC(=O)CCCCC)c(C)c2F)C1
InChIInChI=1S/C26H34F2N2O/c1-8-11-13-15-21(31)29-24-17(4)22(27)25(23(28)18(24)5)30-16-19(14-12-9-2)20(10-3)26(30,6)7/h9-10,12,14H,2-3,8,11,13,15-16H2,1,4-7H3,(H,29,31)/b14-12-
InChIKeyQBZXYUYEGSUIHO-OWBHPGMISA-N
MW428.57 g/mol
LogP6.92
Rot. Bonds9

About N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide

N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide (PubChem CID 138712356) has the molecular formula C26H34F2N2O and a molecular weight of 428.57 g/mol. Its IUPAC name is N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide.

Molecular Properties

Compound NameN-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide
PubChem CID138712356
Molecular FormulaC26H34F2N2O
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC NameN-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide
SMILESC=C/C=C\C1=C(C=C)C(C)(C)N(c2c(F)c(C)c(NC(=O)CCCCC)c(C)c2F)C1
InChIInChI=1S/C26H34F2N2O/c1-8-11-13-15-21(31)29-24-17(4)22(27)25(23(28)18(24)5)30-16-19(14-12-9-2)20(10-3)26(30,6)7/h9-10,12,14H,2-3,8,11,13,15-16H2,1,4-7H3,(H,29,31)/b14-12-
InChIKeyQBZXYUYEGSUIHO-OWBHPGMISA-N
XLogP6.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide
CID 138712461
N-[2,3,5,6-tetramethyl-4-(undecanoylamino)phenyl]undecanamide
CID 100965559
N-(2,3,4,5,6-pentafluorophenyl)undecanamide
CID 3554716
N-[2-ethyl-3,5-difluoro-4-(4-methoxypiperidin-1-yl)-6-methylphenyl]hexanamide
CID 138712347
N-[2-(decanoylamino)-3,4,5,6-tetramethylphenyl]decanamide
CID 101068768
N-(2,5-dihydroxy-3,4,6-trimethylphenyl)undecanamide
CID 19788212
N-[2,3,4,5-tetramethyl-6-(pentanoylamino)phenyl]pentanamide
CID 101068763
N-(2,6-dimethyl-4-morpholin-4-ylphenyl)octanamide
CID 11508231
N-(5-methylpyrazin-2-yl)hexanamide
CID 59059045
N-(4-ethenylphenyl)hexanamide
CID 132540479
N-(3-amino-2,6-dimethylphenyl)decanamide
CID 65448531
N-(4-amino-2,6-dibromophenyl)hexanamide
CID 43549305

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide?
The IUPAC name of N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide (CID 138712356) is N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide.
What is the SMILES notation for N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide?
The canonical SMILES for N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide is C=C/C=C\C1=C(C=C)C(C)(C)N(c2c(F)c(C)c(NC(=O)CCCCC)c(C)c2F)C1.
What is the InChIKey of N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide?
The InChIKey is QBZXYUYEGSUIHO-OWBHPGMISA-N. The full InChI is InChI=1S/C26H34F2N2O/c1-8-11-13-15-21(31)29-24-17(4)22(27)25(23(28)18(24)5)30-16-19(14-12-9-2)20(10-3)26(30,6)7/h9-10,12,14H,2-3,8,11,13,15-16H2,1,4-7H3,(H,29,31)/b14-12-.
What are the key properties of N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide?
N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide has a molecular weight of 428.57 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide is sourced from PubChem (CID 138712356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).