2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide

C33H52FN3O2 — CID 153293007

IUPAC2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCCCCCCCCCCCCCCC(=O)C(NC(C)(C)C)c1c(C(=O)Nc2ccc(F)c(C)c2)ccn1C
InChIInChI=1S/C33H52FN3O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)30(36-33(3,4)5)31-27(22-23-37(31)6)32(39)35-26-20-21-28(34)25(2)24-26/h20-24,30,36H,7-19H2,1-6H3,(H,35,39)
InChIKeyRLSGVOIZHRMKNE-UHFFFAOYSA-N
MW541.80 g/mol
LogP8.81
Rot. Bonds18

About 2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide

2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide (PubChem CID 153293007) has the molecular formula C33H52FN3O2 and a molecular weight of 541.80 g/mol. Its IUPAC name is 2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
PubChem CID153293007
Molecular FormulaC33H52FN3O2
Molecular Weight541.80 g/mol
Exact Mass541.40
IUPAC Name2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCCCCCCCCCCCCCCC(=O)C(NC(C)(C)C)c1c(C(=O)Nc2ccc(F)c(C)c2)ccn1C
InChIInChI=1S/C33H52FN3O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)30(36-33(3,4)5)31-27(22-23-37(31)6)32(39)35-26-20-21-28(34)25(2)24-26/h20-24,30,36H,7-19H2,1-6H3,(H,35,39)
InChIKeyRLSGVOIZHRMKNE-UHFFFAOYSA-N
XLogP8.81
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.80
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-methylphenyl)-1-methyl-2-(2-oxopropanoyl)pyrrole-3-carboxamide
CID 159870653
2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 139302349
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 115165884
2-(ethylamino)-N-(4-fluoro-3-methylphenyl)-5-methylbenzamide
CID 62813653
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 62812916
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-(4-fluoro-3-methylphenyl)-3-methylbutanamide
CID 110776354
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79801294
1-ethyl-3-(4-fluoro-3-methylphenyl)-1-[(1-methylimidazol-2-yl)methyl]urea
CID 118766238
N-(4-hydroxy-3-methylphenyl)tetradecanamide
CID 91054297

Frequently Asked Questions

What is the IUPAC name of 2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The IUPAC name of 2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide (CID 153293007) is 2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for 2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The canonical SMILES for 2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide is CCCCCCCCCCCCCCC(=O)C(NC(C)(C)C)c1c(C(=O)Nc2ccc(F)c(C)c2)ccn1C.
What is the InChIKey of 2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The InChIKey is RLSGVOIZHRMKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52FN3O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)30(36-33(3,4)5)31-27(22-23-37(31)6)32(39)35-26-20-21-28(34)25(2)24-26/h20-24,30,36H,7-19H2,1-6H3,(H,35,39).
What are the key properties of 2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide has a molecular weight of 541.80 g/mol, XLogP of 8.81, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 153293007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).