1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide

C18H21FN2O3S — CID 51112500

IUPAC1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3S/c1-12-10-16(13(2)21(12)15-6-4-14(19)5-7-15)17(22)20-18(3)8-9-25(23,24)11-18/h4-7,10H,8-9,11H2,1-3H3,(H,20,22)
InChIKeyPTZQUFHIPADLQV-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.54
Rot. Bonds3

About 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide

1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide (PubChem CID 51112500) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide
PubChem CID51112500
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3S/c1-12-10-16(13(2)21(12)15-6-4-14(19)5-7-15)17(22)20-18(3)8-9-25(23,24)11-18/h4-7,10H,8-9,11H2,1-3H3,(H,20,22)
InChIKeyPTZQUFHIPADLQV-UHFFFAOYSA-N
XLogP2.54
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide (CID 51112500) is 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide?
The InChIKey is PTZQUFHIPADLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-12-10-16(13(2)21(12)15-6-4-14(19)5-7-15)17(22)20-18(3)8-9-25(23,24)11-18/h4-7,10H,8-9,11H2,1-3H3,(H,20,22).
What are the key properties of 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide?
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide has a molecular weight of 364.44 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 51112500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).