N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C20H29FIN3O2S — CID 119143653

IUPACN-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESI.O=S1(=O)CCC(C/N=C(/NC2CC2)N2CCC(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H28FN3O2S.HI/c21-18-3-1-15(2-4-18)11-16-7-9-24(13-16)20(23-19-5-6-19)22-12-17-8-10-27(25,26)14-17;/h1-4,16-17,19H,5-14H2,(H,22,23);1H
InChIKeyAUQTYJDIOPCWGA-UHFFFAOYSA-N
MW521.44 g/mol
LogP2.85
Rot. Bonds5

About N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119143653) has the molecular formula C20H29FIN3O2S and a molecular weight of 521.44 g/mol. Its IUPAC name is N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119143653
Molecular FormulaC20H29FIN3O2S
Molecular Weight521.44 g/mol
Exact Mass521.10
IUPAC NameN-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESI.O=S1(=O)CCC(C/N=C(/NC2CC2)N2CCC(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H28FN3O2S.HI/c21-18-3-1-15(2-4-18)11-16-7-9-24(13-16)20(23-19-5-6-19)22-12-17-8-10-27(25,26)14-17;/h1-4,16-17,19H,5-14H2,(H,22,23);1H
InChIKeyAUQTYJDIOPCWGA-UHFFFAOYSA-N
XLogP2.85
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165048
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111045921
N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139281
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143609
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731973
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 136518814
3-[(4-fluorophenyl)methyl]-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138996907
N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 45207766
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119143672
N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143095
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143612

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 119143653) is N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is I.O=S1(=O)CCC(C/N=C(/NC2CC2)N2CCC(Cc3ccc(F)cc3)C2)C1.
What is the InChIKey of N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is AUQTYJDIOPCWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2S.HI/c21-18-3-1-15(2-4-18)11-16-7-9-24(13-16)20(23-19-5-6-19)22-12-17-8-10-27(25,26)14-17;/h1-4,16-17,19H,5-14H2,(H,22,23);1H.
What are the key properties of N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 521.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119143653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).