4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide

C19H19F2IN2O2 — CID 58196953

IUPAC4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide
SMILESNC(=O)c1c(Cc2ccc(I)cc2F)cc(F)cc1OCC1CCNC1
InChIInChI=1S/C19H19F2IN2O2/c20-14-6-13(5-12-1-2-15(22)8-16(12)21)18(19(23)25)17(7-14)26-10-11-3-4-24-9-11/h1-2,6-8,11,24H,3-5,9-10H2,(H2,23,25)
InChIKeyZIRLWYCPGHJTMD-UHFFFAOYSA-N
MW472.27 g/mol
LogP3.25
Rot. Bonds6

About 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide

4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide (PubChem CID 58196953) has the molecular formula C19H19F2IN2O2 and a molecular weight of 472.27 g/mol. Its IUPAC name is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide.

Molecular Properties

Compound Name4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide
PubChem CID58196953
Molecular FormulaC19H19F2IN2O2
Molecular Weight472.27 g/mol
Exact Mass472.05
IUPAC Name4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide
SMILESNC(=O)c1c(Cc2ccc(I)cc2F)cc(F)cc1OCC1CCNC1
InChIInChI=1S/C19H19F2IN2O2/c20-14-6-13(5-12-1-2-15(22)8-16(12)21)18(19(23)25)17(7-14)26-10-11-3-4-24-9-11/h1-2,6-8,11,24H,3-5,9-10H2,(H2,23,25)
InChIKeyZIRLWYCPGHJTMD-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145869
tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate
CID 58146060
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide
CID 58146014
tert-butyl (2S)-2-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145941
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196893
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide
CID 58145909
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(5-oxo-6-phenylhexoxy)benzamide
CID 58146047
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
CID 58145897
2-[(5-amino-3-pyridinyl)oxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58146028
[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate
CID 58145904
2,6-dimethyl-4-(pyrrolidin-3-ylmethoxy)pyridine-3-carboxamide
CID 81052498
(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride
CID 166175538

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide?
The IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide (CID 58196953) is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide.
What is the SMILES notation for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide?
The canonical SMILES for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide is NC(=O)c1c(Cc2ccc(I)cc2F)cc(F)cc1OCC1CCNC1.
What is the InChIKey of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide?
The InChIKey is ZIRLWYCPGHJTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2IN2O2/c20-14-6-13(5-12-1-2-15(22)8-16(12)21)18(19(23)25)17(7-14)26-10-11-3-4-24-9-11/h1-2,6-8,11,24H,3-5,9-10H2,(H2,23,25).
What are the key properties of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide?
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide has a molecular weight of 472.27 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide is sourced from PubChem (CID 58196953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).