N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

C23H18F5N3O3 — CID 175359852

IUPACN-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(NCC(N)=O)c1
InChIInChI=1S/C23H18F5N3O3/c1-12-8-14(24)3-7-19(12)34-20-6-2-13(23(26,27)28)9-16(20)22(33)31-15-4-5-17(25)18(10-15)30-11-21(29)32/h2-10,30H,11H2,1H3,(H2,29,32)(H,31,33)
InChIKeyKWOKPJWDBKKIGG-UHFFFAOYSA-N
MW479.41 g/mol
LogP5.23
Rot. Bonds7

About N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide

N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (PubChem CID 175359852) has the molecular formula C23H18F5N3O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
PubChem CID175359852
Molecular FormulaC23H18F5N3O3
Molecular Weight479.41 g/mol
Exact Mass479.13
IUPAC NameN-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(NCC(N)=O)c1
InChIInChI=1S/C23H18F5N3O3/c1-12-8-14(24)3-7-19(12)34-20-6-2-13(23(26,27)28)9-16(20)22(33)31-15-4-5-17(25)18(10-15)30-11-21(29)32/h2-10,30H,11H2,1H3,(H2,29,32)(H,31,33)
InChIKeyKWOKPJWDBKKIGG-UHFFFAOYSA-N
XLogP5.23
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 167111960
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 163361418
N-(3-amino-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 163361312
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
tris[[4-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
CID 138487376
N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 162720897
N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 169079458
azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 175149128
methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 163361333
N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide
CID 163361330

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide (CID 175359852) is N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(F)c(NCC(N)=O)c1.
What is the InChIKey of N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is KWOKPJWDBKKIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N3O3/c1-12-8-14(24)3-7-19(12)34-20-6-2-13(23(26,27)28)9-16(20)22(33)31-15-4-5-17(25)18(10-15)30-11-21(29)32/h2-10,30H,11H2,1H3,(H2,29,32)(H,31,33).
What are the key properties of N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide?
N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 479.41 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175359852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).