4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid

C22H18BrF3N2O5 — CID 117073434

IUPAC4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccnc1)c1ccc(OCC(O)c2ccc(Br)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17BrN2O3.C2HF3O2/c21-16-7-3-14(4-8-16)19(24)13-26-18-9-5-15(6-10-18)20(25)23-17-2-1-11-22-12-17;3-2(4,5)1(6)7/h1-12,19,24H,13H2,(H,23,25);(H,6,7)
InChIKeyUBRLUPBBKWHZDG-UHFFFAOYSA-N
MW527.29 g/mol
LogP4.84
Rot. Bonds6

About 4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid

4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 117073434) has the molecular formula C22H18BrF3N2O5 and a molecular weight of 527.29 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID117073434
Molecular FormulaC22H18BrF3N2O5
Molecular Weight527.29 g/mol
Exact Mass526.04
IUPAC Name4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccnc1)c1ccc(OCC(O)c2ccc(Br)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17BrN2O3.C2HF3O2/c21-16-7-3-14(4-8-16)19(24)13-26-18-9-5-15(6-10-18)20(25)23-17-2-1-11-22-12-17;3-2(4,5)1(6)7/h1-12,19,24H,13H2,(H,23,25);(H,6,7)
InChIKeyUBRLUPBBKWHZDG-UHFFFAOYSA-N
XLogP4.84
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.29
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-(1H-indazol-5-yl)benzamide
CID 117073893
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
2-[[2-(4-bromophenoxy)acetyl]amino]-N-pyridin-3-ylbenzamide
CID 30335928
[4-(pyridin-3-ylcarbamoyl)phenyl] propanoate
CID 2995644
4-tert-butyl-N-pyridin-3-ylbenzamide
CID 676176
4-hydroxy-N-pyridin-3-ylbenzamide
CID 15965764
(2S)-2-amino-3-[4-(pyridin-3-ylcarbamoyl)phenyl]propanoic acid
CID 146352508
4-bromo-N-[3,3-dimethyl-1-[(E)-[(pyridin-3-ylamino)-(trifluoromethylsulfonylamino)methylidene]amino]butyl]benzamide
CID 18770744
4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 54791265
4-(aminomethyl)-N-pyridin-3-ylbenzamide
CID 16774572
N-pyridin-3-yl-3-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
CID 59607236
5-[(4-ethoxybenzoyl)amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 68847824

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid (CID 117073434) is 4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccnc1)c1ccc(OCC(O)c2ccc(Br)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UBRLUPBBKWHZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3.C2HF3O2/c21-16-7-3-14(4-8-16)19(24)13-26-18-9-5-15(6-10-18)20(25)23-17-2-1-11-22-12-17;3-2(4,5)1(6)7/h1-12,19,24H,13H2,(H,23,25);(H,6,7).
What are the key properties of 4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid?
4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.29 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-2-hydroxyethoxy]-N-pyridin-3-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).