N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

C26H23F5N2O6 — CID 169079458

IUPACN-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(F)c(OCC(O)CNC(=O)CO)c1
InChIInChI=1S/C26H23F5N2O6/c1-14-8-16(27)3-7-21(14)39-22-9-15(26(29,30)31)2-5-19(22)25(37)33-17-4-6-20(28)23(10-17)38-13-18(35)11-32-24(36)12-34/h2-10,18,34-35H,11-13H2,1H3,(H,32,36)(H,33,37)
InChIKeyQKGSRURVTLVUSK-UHFFFAOYSA-N
MW554.47 g/mol
LogP4.18
Rot. Bonds10

About N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (PubChem CID 169079458) has the molecular formula C26H23F5N2O6 and a molecular weight of 554.47 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
PubChem CID169079458
Molecular FormulaC26H23F5N2O6
Molecular Weight554.47 g/mol
Exact Mass554.15
IUPAC NameN-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(F)c(OCC(O)CNC(=O)CO)c1
InChIInChI=1S/C26H23F5N2O6/c1-14-8-16(27)3-7-21(14)39-22-9-15(26(29,30)31)2-5-19(22)25(37)33-17-4-6-20(28)23(10-17)38-13-18(35)11-32-24(36)12-34/h2-10,18,34-35H,11-13H2,1H3,(H,32,36)(H,33,37)
InChIKeyQKGSRURVTLVUSK-UHFFFAOYSA-N
XLogP4.18
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361420
2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 163361391
4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243886
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 175149128
4-cyclopropyl-N-[4-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243865
methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 163361333
N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 175359852
N-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 167111960
N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 163361418
methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361282
tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487376

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (CID 169079458) is N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(F)c(OCC(O)CNC(=O)CO)c1.
What is the InChIKey of N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The InChIKey is QKGSRURVTLVUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N2O6/c1-14-8-16(27)3-7-21(14)39-22-9-15(26(29,30)31)2-5-19(22)25(37)33-17-4-6-20(28)23(10-17)38-13-18(35)11-32-24(36)12-34/h2-10,18,34-35H,11-13H2,1H3,(H,32,36)(H,33,37).
What are the key properties of N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide has a molecular weight of 554.47 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 169079458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).