[(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid

C15H16BCl2F3N2O4 — CID 140880288

IUPAC[(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O)CC(F)(F)F
InChIInChI=1S/C15H16BCl2F3N2O4/c1-2-14(25)23(8-15(19,20)21)7-13(24)22-12(16(26)27)5-9-3-4-10(17)6-11(9)18/h2-4,6,12,26-27H,1,5,7-8H2,(H,22,24)/t12-/m0/s1
InChIKeyMGTYHTGYCGPLMR-LBPRGKRZSA-N
MW427.02 g/mol
LogP1.61
Rot. Bonds8

About [(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid

[(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid (PubChem CID 140880288) has the molecular formula C15H16BCl2F3N2O4 and a molecular weight of 427.02 g/mol. Its IUPAC name is [(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid
PubChem CID140880288
Molecular FormulaC15H16BCl2F3N2O4
Molecular Weight427.02 g/mol
Exact Mass426.05
IUPAC Name[(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O)CC(F)(F)F
InChIInChI=1S/C15H16BCl2F3N2O4/c1-2-14(25)23(8-15(19,20)21)7-13(24)22-12(16(26)27)5-9-3-4-10(17)6-11(9)18/h2-4,6,12,26-27H,1,5,7-8H2,(H,22,24)/t12-/m0/s1
InChIKeyMGTYHTGYCGPLMR-LBPRGKRZSA-N
XLogP1.61
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.02
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 2490398
N-[2-(2,4-dichlorophenyl)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2103749
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 3346736
N-[2-(2,4-dichlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 62491259
[(1R)-1-[[2-[cyclopropyl(prop-2-enoyl)amino]acetyl]amino]-2-(2,4-dichlorophenyl)ethyl]boronic acid
CID 140880246
[(1R)-2-(2,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880256
[(1R)-2-(4-chlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880257
[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[ethyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880269
[(1R)-2-(3,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880275
[(1R)-2-(2,4-dichlorophenyl)-1-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]boronic acid
CID 140880283
[(1R)-2-(2,4-dichlorophenyl)-1-[[(2R)-1-prop-2-enoylpiperidine-2-carbonyl]amino]ethyl]boronic acid
CID 140880321
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 2539450

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid (CID 140880288) is [(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid is C=CC(=O)N(CC(=O)N[C@@H](Cc1ccc(Cl)cc1Cl)B(O)O)CC(F)(F)F.
What is the InChIKey of [(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid?
The InChIKey is MGTYHTGYCGPLMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16BCl2F3N2O4/c1-2-14(25)23(8-15(19,20)21)7-13(24)22-12(16(26)27)5-9-3-4-10(17)6-11(9)18/h2-4,6,12,26-27H,1,5,7-8H2,(H,22,24)/t12-/m0/s1.
What are the key properties of [(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid?
[(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid has a molecular weight of 427.02 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,4-dichlorophenyl)-1-[[2-[prop-2-enoyl(2,2,2-trifluoroethyl)amino]acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140880288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).