[4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid

C30H30BF3N4O7 — CID 123871838

IUPAC[4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid
SMILESO=C(NCCOCCOCCOc1ccc(B(O)O)cc1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C30H30BF3N4O7/c32-30(33,34)45-26-10-6-24(7-11-26)38-28-19-27(36-20-37-28)21-2-1-3-22(18-21)29(39)35-12-13-42-14-15-43-16-17-44-25-8-4-23(5-9-25)31(40)41/h1-11,18-20,40-41H,12-17H2,(H,35,39)(H,36,37,38)
InChIKeyZNJUIBSGHDZFCZ-UHFFFAOYSA-N
MW626.40 g/mol
LogP3.31
Rot. Bonds16

About [4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid

[4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid (PubChem CID 123871838) has the molecular formula C30H30BF3N4O7 and a molecular weight of 626.40 g/mol. Its IUPAC name is [4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid
PubChem CID123871838
Molecular FormulaC30H30BF3N4O7
Molecular Weight626.40 g/mol
Exact Mass626.22
IUPAC Name[4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid
SMILESO=C(NCCOCCOCCOc1ccc(B(O)O)cc1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C30H30BF3N4O7/c32-30(33,34)45-26-10-6-24(7-11-26)38-28-19-27(36-20-37-28)21-2-1-3-22(18-21)29(39)35-12-13-42-14-15-43-16-17-44-25-8-4-23(5-9-25)31(40)41/h1-11,18-20,40-41H,12-17H2,(H,35,39)(H,36,37,38)
InChIKeyZNJUIBSGHDZFCZ-UHFFFAOYSA-N
XLogP3.31
TPSA144.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.40
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 118226090
N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 144886651
5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide
CID 123291206
3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide
CID 144886669
N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982983
N-propan-2-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982985
N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983005
N-[2-(dimethylamino)ethyl]-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983044
6-[4-(2-aminoethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 166112975
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
CID 50783694
(1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 118226281
N-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 142319075

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid (CID 123871838) is [4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid is O=C(NCCOCCOCCOc1ccc(B(O)O)cc1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of [4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid?
The InChIKey is ZNJUIBSGHDZFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BF3N4O7/c32-30(33,34)45-26-10-6-24(7-11-26)38-28-19-27(36-20-37-28)21-2-1-3-22(18-21)29(39)35-12-13-42-14-15-43-16-17-44-25-8-4-23(5-9-25)31(40)41/h1-11,18-20,40-41H,12-17H2,(H,35,39)(H,36,37,38).
What are the key properties of [4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid?
[4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid has a molecular weight of 626.40 g/mol, XLogP of 3.31, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid is sourced from PubChem (CID 123871838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).