2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide

C28H26BrCl2FN4O5 — CID 68840311

IUPAC2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide
SMILESN#Cc1cc(Cl)cc(Oc2c(Br)ccc(CC(=O)Nc3ccc(C(N)=O)c(CCN(CCO)CCO)c3Cl)c2F)c1
InChIInChI=1S/C28H26BrCl2FN4O5/c29-22-3-1-17(26(32)27(22)41-19-12-16(15-33)11-18(30)14-19)13-24(39)35-23-4-2-21(28(34)40)20(25(23)31)5-6-36(7-9-37)8-10-38/h1-4,11-12,14,37-38H,5-10,13H2,(H2,34,40)(H,35,39)
InChIKeyYIULCOJXDZJIKM-UHFFFAOYSA-N
MW668.35 g/mol
LogP4.67
Rot. Bonds13

About 2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide

2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide (PubChem CID 68840311) has the molecular formula C28H26BrCl2FN4O5 and a molecular weight of 668.35 g/mol. Its IUPAC name is 2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide.

Molecular Properties

Compound Name2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide
PubChem CID68840311
Molecular FormulaC28H26BrCl2FN4O5
Molecular Weight668.35 g/mol
Exact Mass666.04
IUPAC Name2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide
SMILESN#Cc1cc(Cl)cc(Oc2c(Br)ccc(CC(=O)Nc3ccc(C(N)=O)c(CCN(CCO)CCO)c3Cl)c2F)c1
InChIInChI=1S/C28H26BrCl2FN4O5/c29-22-3-1-17(26(32)27(22)41-19-12-16(15-33)11-18(30)14-19)13-24(39)35-23-4-2-21(28(34)40)20(25(23)31)5-6-36(7-9-37)8-10-38/h1-4,11-12,14,37-38H,5-10,13H2,(H2,34,40)(H,35,39)
InChIKeyYIULCOJXDZJIKM-UHFFFAOYSA-N
XLogP4.67
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.35
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-[2-(methylsulfamoyl)phenyl]acetamide
CID 69018128
N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide
CID 11505476
2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 89366539
[[4-[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]ethanimidoyl]pyridazin-3-yl]amino]methyl 2-aminoacetate
CID 143823853
3-[6-bromo-2-fluoro-3-[[5-(hydroxymethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]methyl]phenoxy]-5-chlorobenzonitrile
CID 86575295
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate
CID 143122010
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1-(2-hydroxyethyl)imidazole-2-carboxamide
CID 70937043
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260
3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide?
The IUPAC name of 2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide (CID 68840311) is 2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide.
What is the SMILES notation for 2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide?
The canonical SMILES for 2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide is N#Cc1cc(Cl)cc(Oc2c(Br)ccc(CC(=O)Nc3ccc(C(N)=O)c(CCN(CCO)CCO)c3Cl)c2F)c1.
What is the InChIKey of 2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide?
The InChIKey is YIULCOJXDZJIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrCl2FN4O5/c29-22-3-1-17(26(32)27(22)41-19-12-16(15-33)11-18(30)14-19)13-24(39)35-23-4-2-21(28(34)40)20(25(23)31)5-6-36(7-9-37)8-10-38/h1-4,11-12,14,37-38H,5-10,13H2,(H2,34,40)(H,35,39).
What are the key properties of 2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide?
2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide has a molecular weight of 668.35 g/mol, XLogP of 4.67, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide is sourced from PubChem (CID 68840311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).