4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide

C24H25F2IN4O4S — CID 58145909

IUPAC4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCCC(COc3cc(F)cc(Cc4ccc(I)cc4F)c3C(N)=O)C2)c1
InChIInChI=1S/C24H25F2IN4O4S/c1-30-12-22(29-14-30)36(33,34)31-6-2-3-15(11-31)13-35-21-9-18(25)8-17(23(21)24(28)32)7-16-4-5-19(27)10-20(16)26/h4-5,8-10,12,14-15H,2-3,6-7,11,13H2,1H3,(H2,28,32)
InChIKeyVKGOCNNWBHHJCH-UHFFFAOYSA-N
MW630.46 g/mol
LogP3.47
Rot. Bonds8

About 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide

4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide (PubChem CID 58145909) has the molecular formula C24H25F2IN4O4S and a molecular weight of 630.46 g/mol. Its IUPAC name is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide.

Molecular Properties

Compound Name4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide
PubChem CID58145909
Molecular FormulaC24H25F2IN4O4S
Molecular Weight630.46 g/mol
Exact Mass630.06
IUPAC Name4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCCC(COc3cc(F)cc(Cc4ccc(I)cc4F)c3C(N)=O)C2)c1
InChIInChI=1S/C24H25F2IN4O4S/c1-30-12-22(29-14-30)36(33,34)31-6-2-3-15(11-31)13-35-21-9-18(25)8-17(23(21)24(28)32)7-16-4-5-19(27)10-20(16)26/h4-5,8-10,12,14-15H,2-3,6-7,11,13H2,1H3,(H2,28,32)
InChIKeyVKGOCNNWBHHJCH-UHFFFAOYSA-N
XLogP3.47
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide
CID 58146014
tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145869
tert-butyl (2S)-2-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145941
3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
CID 66909221
[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanamine
CID 62374632
2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 62689062
N-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714982
(3R)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 95708374
(3S)-3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 95708373
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196893
(3R)-N-(2,4-dimethoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 92710882
3-(3-fluorophenyl)-6-[[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methoxy]pyridazine
CID 154581567

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide?
The IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide (CID 58145909) is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide.
What is the SMILES notation for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide?
The canonical SMILES for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide is Cn1cnc(S(=O)(=O)N2CCCC(COc3cc(F)cc(Cc4ccc(I)cc4F)c3C(N)=O)C2)c1.
What is the InChIKey of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide?
The InChIKey is VKGOCNNWBHHJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2IN4O4S/c1-30-12-22(29-14-30)36(33,34)31-6-2-3-15(11-31)13-35-21-9-18(25)8-17(23(21)24(28)32)7-16-4-5-19(27)10-20(16)26/h4-5,8-10,12,14-15H,2-3,6-7,11,13H2,1H3,(H2,28,32).
What are the key properties of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide?
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide has a molecular weight of 630.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide is sourced from PubChem (CID 58145909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).