2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide

C27H26BrF2N3O4 — CID 66577149

IUPAC2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide
SMILESCc1cc(Br)cc(C)c1NC(=O)[C@@H](C)Oc1ccc(F)cc1C(=O)NCC(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C27H26BrF2N3O4/c1-15-11-18(28)12-16(2)25(15)32-26(35)17(3)37-23-10-7-20(30)13-22(23)27(36)31-14-24(34)33(4)21-8-5-19(29)6-9-21/h5-13,17H,14H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1
InChIKeyWFGIKHMPJDJXAF-QGZVFWFLSA-N
MW574.42 g/mol
LogP5.14
Rot. Bonds8

About 2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide

2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide (PubChem CID 66577149) has the molecular formula C27H26BrF2N3O4 and a molecular weight of 574.42 g/mol. Its IUPAC name is 2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide
PubChem CID66577149
Molecular FormulaC27H26BrF2N3O4
Molecular Weight574.42 g/mol
Exact Mass573.11
IUPAC Name2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide
SMILESCc1cc(Br)cc(C)c1NC(=O)[C@@H](C)Oc1ccc(F)cc1C(=O)NCC(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C27H26BrF2N3O4/c1-15-11-18(28)12-16(2)25(15)32-26(35)17(3)37-23-10-7-20(30)13-22(23)27(36)31-14-24(34)33(4)21-8-5-19(29)6-9-21/h5-13,17H,14H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1
InChIKeyWFGIKHMPJDJXAF-QGZVFWFLSA-N
XLogP5.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.42
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-5-fluoro-N-[2-(N-methylanilino)-2-oxoethyl]benzamide
CID 66577142
(2S)-2-(4-fluorophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 26074940
2-(4-bromo-2,6-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 4960970
2-amino-N-(4-bromo-2,6-dimethylphenyl)-5-fluorobenzamide
CID 43132657
2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide
CID 38932839
N-ethyl-2-(5-fluoro-2-methylphenoxy)propanamide
CID 102990501
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 837681
2-bromo-N-(4-bromo-2,6-dimethylphenyl)-4-fluorobenzamide
CID 28520538
(2S)-2-(2,4-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 837680
2-(2-bromo-4-fluorophenoxy)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 43077928
(2S)-2-(4-bromo-2-formylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7820119
(2S)-N-(2,6-dimethylphenyl)-2-(4-fluorophenoxy)propanamide
CID 51473397

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide (CID 66577149) is 2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide is Cc1cc(Br)cc(C)c1NC(=O)[C@@H](C)Oc1ccc(F)cc1C(=O)NCC(=O)N(C)c1ccc(F)cc1.
What is the InChIKey of 2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide?
The InChIKey is WFGIKHMPJDJXAF-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26BrF2N3O4/c1-15-11-18(28)12-16(2)25(15)32-26(35)17(3)37-23-10-7-20(30)13-22(23)27(36)31-14-24(34)33(4)21-8-5-19(29)6-9-21/h5-13,17H,14H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide?
2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide has a molecular weight of 574.42 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-bromo-2,6-dimethylanilino)-1-oxopropan-2-yl]oxy-5-fluoro-N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 66577149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).