[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid

C20H20F2IN3O4 — CID 140561749

IUPAC[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OC1CCC(NC(=O)O)CC1
InChIInChI=1S/C20H20F2IN3O4/c21-10-7-16(26-15-6-1-11(23)9-14(15)22)18(19(24)27)17(8-10)30-13-4-2-12(3-5-13)25-20(28)29/h1,6-9,12-13,25-26H,2-5H2,(H2,24,27)(H,28,29)
InChIKeyVADQHNKVFOXBAB-UHFFFAOYSA-N
MW531.30 g/mol
LogP4.37
Rot. Bonds6

About [4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid

[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid (PubChem CID 140561749) has the molecular formula C20H20F2IN3O4 and a molecular weight of 531.30 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
PubChem CID140561749
Molecular FormulaC20H20F2IN3O4
Molecular Weight531.30 g/mol
Exact Mass531.05
IUPAC Name[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OC1CCC(NC(=O)O)CC1
InChIInChI=1S/C20H20F2IN3O4/c21-10-7-16(26-15-6-1-11(23)9-14(15)22)18(19(24)27)17(8-10)30-13-4-2-12(3-5-13)25-20(28)29/h1,6-9,12-13,25-26H,2-5H2,(H2,24,27)(H,28,29)
InChIKeyVADQHNKVFOXBAB-UHFFFAOYSA-N
XLogP4.37
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.30
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-4-(dimethylsulfamoyl)cyclohexyl]oxy-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919677
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
CID 66909221
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909312
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide
CID 66919915
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981
3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 174217224
6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid
CID 140561725
2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919495

Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid?
The IUPAC name of [4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid (CID 140561749) is [4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid is NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OC1CCC(NC(=O)O)CC1.
What is the InChIKey of [4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid?
The InChIKey is VADQHNKVFOXBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2IN3O4/c21-10-7-16(26-15-6-1-11(23)9-14(15)22)18(19(24)27)17(8-10)30-13-4-2-12(3-5-13)25-20(28)29/h1,6-9,12-13,25-26H,2-5H2,(H2,24,27)(H,28,29).
What are the key properties of [4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid?
[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid has a molecular weight of 531.30 g/mol, XLogP of 4.37, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid is sourced from PubChem (CID 140561749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).