4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

C20H23F2N3O3 — CID 130408595

IUPAC4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCCN(CC)C(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C
InChIInChI=1S/C20H23F2N3O3/c1-6-25(7-2)20(28)18(26)16-11(3)17(24(5)12(16)4)19(27)23-13-8-9-14(21)15(22)10-13/h8-10H,6-7H2,1-5H3,(H,23,27)
InChIKeyVPHQKCFDPNUTHD-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.22
Rot. Bonds6

About 4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 130408595) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID130408595
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCCN(CC)C(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C
InChIInChI=1S/C20H23F2N3O3/c1-6-25(7-2)20(28)18(26)16-11(3)17(24(5)12(16)4)19(27)23-13-8-9-14(21)15(22)10-13/h8-10H,6-7H2,1-5H3,(H,23,27)
InChIKeyVPHQKCFDPNUTHD-UHFFFAOYSA-N
XLogP3.22
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of 4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (CID 130408595) is 4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is CCN(CC)C(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C.
What is the InChIKey of 4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is VPHQKCFDPNUTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c1-6-25(7-2)20(28)18(26)16-11(3)17(24(5)12(16)4)19(27)23-13-8-9-14(21)15(22)10-13/h8-10H,6-7H2,1-5H3,(H,23,27).
What are the key properties of 4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 391.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 130408595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).