2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

C25H22F2IN3O3 — CID 66909312

IUPAC2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C25H22F2IN3O3/c26-15-10-21(31-20-9-8-16(28)12-19(20)27)23(24(29)32)22(11-15)34-18-7-3-6-17(13-18)30-25(33)14-4-1-2-5-14/h3,6-14,31H,1-2,4-5H2,(H2,29,32)(H,30,33)
InChIKeyFBBVCAGOBKMRMN-UHFFFAOYSA-N
MW577.37 g/mol
LogP6.33
Rot. Bonds7

About 2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide

2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 66909312) has the molecular formula C25H22F2IN3O3 and a molecular weight of 577.37 g/mol. Its IUPAC name is 2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
PubChem CID66909312
Molecular FormulaC25H22F2IN3O3
Molecular Weight577.37 g/mol
Exact Mass577.07
IUPAC Name2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C25H22F2IN3O3/c26-15-10-21(31-20-9-8-16(28)12-19(20)27)23(24(29)32)22(11-15)34-18-7-3-6-17(13-18)30-25(33)14-4-1-2-5-14/h3,6-14,31H,1-2,4-5H2,(H2,29,32)(H,30,33)
InChIKeyFBBVCAGOBKMRMN-UHFFFAOYSA-N
XLogP6.33
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.37
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
methyl 4-[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]anilino]-4-oxobutanoate
CID 46196200
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196
[3-[3-(4-bromo-2-fluoroanilino)-2-carbamoyl-5-fluorophenoxy]phenyl]carbamic acid
CID 140561724
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
6-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]indole-1-carboxylic acid
CID 140561725
[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
CID 140561749
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide
CID 127041604
N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide
CID 52913947
2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide
CID 70791295
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide
CID 66919915

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide (CID 66909312) is 2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NC(=O)C2CCCC2)c1.
What is the InChIKey of 2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is FBBVCAGOBKMRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2IN3O3/c26-15-10-21(31-20-9-8-16(28)12-19(20)27)23(24(29)32)22(11-15)34-18-7-3-6-17(13-18)30-25(33)14-4-1-2-5-14/h3,6-14,31H,1-2,4-5H2,(H2,29,32)(H,30,33).
What are the key properties of 2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide?
2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 577.37 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 66909312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).