(E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide

C23H25BF3NO3 — CID 146167155

IUPAC(E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESCC1(C)OB(c2ccc(/C=C/C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C23H25BF3NO3/c1-21(2)22(3,4)31-24(30-21)19-12-7-16(8-13-19)9-14-20(29)28-15-17-5-10-18(11-6-17)23(25,26)27/h5-14H,15H2,1-4H3,(H,28,29)/b14-9+
InChIKeyMTZKNDGYKDIYIQ-NTEUORMPSA-N
MW431.26 g/mol
LogP4.33
Rot. Bonds5

About (E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide

(E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide (PubChem CID 146167155) has the molecular formula C23H25BF3NO3 and a molecular weight of 431.26 g/mol. Its IUPAC name is (E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
PubChem CID146167155
Molecular FormulaC23H25BF3NO3
Molecular Weight431.26 g/mol
Exact Mass431.19
IUPAC Name(E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESCC1(C)OB(c2ccc(/C=C/C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C23H25BF3NO3/c1-21(2)22(3,4)31-24(30-21)19-12-7-16(8-13-19)9-14-20(29)28-15-17-5-10-18(11-6-17)23(25,26)27/h5-14H,15H2,1-4H3,(H,28,29)/b14-9+
InChIKeyMTZKNDGYKDIYIQ-NTEUORMPSA-N
XLogP4.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 15983688
[3-(Benzylamino-1-carbonyl)phenyl]boronic acid pinacol ester
CID 46739040
(2E)-3-[4-(methylethyl)phenyl]-N-benzylprop-2-enamide
CID 795265
(E)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052314
(4-(Benzylamino-1-carbonyl)phenyl)boronic acid pinacol ester
CID 46739041
(E)-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26913060
(E)-3-(4-tert-butylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 145977282
(E)-3-(4-fluorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052369
N-[(R)-(2-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide
CID 71578950
N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzamide
CID 135024728
(Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 138976355
(5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 138980771

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide (CID 146167155) is (E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide is CC1(C)OB(c2ccc(/C=C/C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)OC1(C)C.
What is the InChIKey of (E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is MTZKNDGYKDIYIQ-NTEUORMPSA-N. The full InChI is InChI=1S/C23H25BF3NO3/c1-21(2)22(3,4)31-24(30-21)19-12-7-16(8-13-19)9-14-20(29)28-15-17-5-10-18(11-6-17)23(25,26)27/h5-14H,15H2,1-4H3,(H,28,29)/b14-9+.
What are the key properties of (E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
(E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 431.26 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 146167155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).