N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide

C16H23Cl3N2O3 — CID 90708039

IUPACN-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide
SMILESCC(=O)NC(CC(C)C(Cl)(Cl)Cl)C(=O)N1C(=O)C=CC1CC(C)C
InChIInChI=1S/C16H23Cl3N2O3/c1-9(2)7-12-5-6-14(23)21(12)15(24)13(20-11(4)22)8-10(3)16(17,18)19/h5-6,9-10,12-13H,7-8H2,1-4H3,(H,20,22)
InChIKeyPIYFXYHIYBXITE-UHFFFAOYSA-N
MW397.73 g/mol
LogP3.23
Rot. Bonds6

About N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide

N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide (PubChem CID 90708039) has the molecular formula C16H23Cl3N2O3 and a molecular weight of 397.73 g/mol. Its IUPAC name is N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide
PubChem CID90708039
Molecular FormulaC16H23Cl3N2O3
Molecular Weight397.73 g/mol
Exact Mass396.08
IUPAC NameN-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide
SMILESCC(=O)NC(CC(C)C(Cl)(Cl)Cl)C(=O)N1C(=O)C=CC1CC(C)C
InChIInChI=1S/C16H23Cl3N2O3/c1-9(2)7-12-5-6-14(23)21(12)15(24)13(20-11(4)22)8-10(3)16(17,18)19/h5-6,9-10,12-13H,7-8H2,1-4H3,(H,20,22)
InChIKeyPIYFXYHIYBXITE-UHFFFAOYSA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.73
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid
CID 91248974
methane;N-[(2R)-4-methyl-1-[(2S)-3-methyl-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide;N-[(2R)-4-methyl-1-[3-methyl-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide
CID 161378287
N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide
CID 118546290
N-[(2R)-4-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]acetamide
CID 98135176
N-[4-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)pentan-2-yl]acetamide
CID 78087226
N-[(2R)-4-methyl-1-[(2R)-3-methyl-5-oxo-2-propyl-2H-pyrrol-1-yl]-1-oxopentan-2-yl]propanamide
CID 131971347
(2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide
CID 124889607
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]acetamide
CID 67575764
(2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid
CID 70258418
4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-(3-methylbutyl)butanamide
CID 130219582
N-[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]acetamide
CID 58841973

Frequently Asked Questions

What is the IUPAC name of N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide?
The IUPAC name of N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide (CID 90708039) is N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide.
What is the SMILES notation for N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide?
The canonical SMILES for N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide is CC(=O)NC(CC(C)C(Cl)(Cl)Cl)C(=O)N1C(=O)C=CC1CC(C)C.
What is the InChIKey of N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide?
The InChIKey is PIYFXYHIYBXITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl3N2O3/c1-9(2)7-12-5-6-14(23)21(12)15(24)13(20-11(4)22)8-10(3)16(17,18)19/h5-6,9-10,12-13H,7-8H2,1-4H3,(H,20,22).
What are the key properties of N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide?
N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide has a molecular weight of 397.73 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 90708039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).