N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide

C19H25Cl3N2O4 — CID 118546290

IUPACN-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide
SMILESC#CCCC(=O)NC(CCC(Cl)(Cl)Cl)C(=O)N1C(=O)C=C(OC)C1CC(C)C
InChIInChI=1S/C19H25Cl3N2O4/c1-5-6-7-16(25)23-13(8-9-19(20,21)22)18(27)24-14(10-12(2)3)15(28-4)11-17(24)26/h1,11-14H,6-10H2,2-4H3,(H,23,25)
InChIKeyHESZRJZVLWPOMW-UHFFFAOYSA-N
MW451.78 g/mol
LogP3.35
Rot. Bonds9

About N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide

N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide (PubChem CID 118546290) has the molecular formula C19H25Cl3N2O4 and a molecular weight of 451.78 g/mol. Its IUPAC name is N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide.

Molecular Properties

Compound NameN-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide
PubChem CID118546290
Molecular FormulaC19H25Cl3N2O4
Molecular Weight451.78 g/mol
Exact Mass450.09
IUPAC NameN-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide
SMILESC#CCCC(=O)NC(CCC(Cl)(Cl)Cl)C(=O)N1C(=O)C=C(OC)C1CC(C)C
InChIInChI=1S/C19H25Cl3N2O4/c1-5-6-7-16(25)23-13(8-9-19(20,21)22)18(27)24-14(10-12(2)3)15(28-4)11-17(24)26/h1,11-14H,6-10H2,2-4H3,(H,23,25)
InChIKeyHESZRJZVLWPOMW-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.78
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide?
The IUPAC name of 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) is N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide.
What is the SMILES notation for N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide?
The canonical SMILES for N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide is C#CCCC(=O)NC(CCC(Cl)(Cl)Cl)C(=O)N1C(=O)C=C(OC)C1CC(C)C.
What is the InChIKey of N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide?
The InChIKey is HESZRJZVLWPOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl3N2O4/c1-5-6-7-16(25)23-13(8-9-19(20,21)22)18(27)24-14(10-12(2)3)15(28-4)11-17(24)26/h1,11-14H,6-10H2,2-4H3,(H,23,25).
What are the key properties of N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide?
N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide has a molecular weight of 451.78 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5,5-trichloro-1-[3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]pent-4-ynamide is sourced from PubChem (CID 118546290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).