N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide

C27H35BF3N3O4 — CID 144640753

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)COc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H35BF3N3O4/c1-25(2)26(3,4)38-28(37-25)20-7-10-22(11-8-20)36-18-24(35)32-21-9-6-19(23(16-21)27(29,30)31)17-34-14-12-33(5)13-15-34/h6-11,16H,12-15,17-18H2,1-5H3,(H,32,35)
InChIKeyXIMXYBNGFRBPII-UHFFFAOYSA-N
MW533.40 g/mol
LogP3.77
Rot. Bonds7

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide (PubChem CID 144640753) has the molecular formula C27H35BF3N3O4 and a molecular weight of 533.40 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
PubChem CID144640753
Molecular FormulaC27H35BF3N3O4
Molecular Weight533.40 g/mol
Exact Mass533.27
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
SMILESCN1CCN(Cc2ccc(NC(=O)COc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H35BF3N3O4/c1-25(2)26(3,4)38-28(37-25)20-7-10-22(11-8-20)36-18-24(35)32-21-9-6-19(23(16-21)27(29,30)31)17-34-14-12-33(5)13-15-34/h6-11,16H,12-15,17-18H2,1-5H3,(H,32,35)
InChIKeyXIMXYBNGFRBPII-UHFFFAOYSA-N
XLogP3.77
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 90203928
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 144640707
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(3Z)-penta-1,3-dien-2-yl]oxyacetamide
CID 162594014
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-[(Z)-1-iminobut-2-en-2-yl]phenoxy]acetamide
CID 144640729
5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide
CID 127051998
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate
CID 174951749
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate
CID 152645998
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
CID 123169078
5-iodo-6-(methoxymethyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 141343028

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide (CID 144640753) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide is CN1CCN(Cc2ccc(NC(=O)COc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide?
The InChIKey is XIMXYBNGFRBPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BF3N3O4/c1-25(2)26(3,4)38-28(37-25)20-7-10-22(11-8-20)36-18-24(35)32-21-9-6-19(23(16-21)27(29,30)31)17-34-14-12-33(5)13-15-34/h6-11,16H,12-15,17-18H2,1-5H3,(H,32,35).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide has a molecular weight of 533.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 144640753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).