N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C22H20F6N2O5 — CID 122513860

IUPACN-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C(=O)c1cccc(C(F)(F)F)c1)c1ccccc1/C=C/C(=O)NO.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F3N2O3.C2HF3O2/c1-13(2)25(17-9-4-3-6-14(17)10-11-18(26)24-28)19(27)15-7-5-8-16(12-15)20(21,22)23;3-2(4,5)1(6)7/h3-13,28H,1-2H3,(H,24,26);(H,6,7)/b11-10+;
InChIKeyZJRXSWRGFVMQKZ-ASTDGNLGSA-N
MW506.40 g/mol
LogP4.91
Rot. Bonds5

About N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 122513860) has the molecular formula C22H20F6N2O5 and a molecular weight of 506.40 g/mol. Its IUPAC name is N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID122513860
Molecular FormulaC22H20F6N2O5
Molecular Weight506.40 g/mol
Exact Mass506.13
IUPAC NameN-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C(=O)c1cccc(C(F)(F)F)c1)c1ccccc1/C=C/C(=O)NO.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F3N2O3.C2HF3O2/c1-13(2)25(17-9-4-3-6-14(17)10-11-18(26)24-28)19(27)15-7-5-8-16(12-15)20(21,22)23;3-2(4,5)1(6)7/h3-13,28H,1-2H3,(H,24,26);(H,6,7)/b11-10+;
InChIKeyZJRXSWRGFVMQKZ-ASTDGNLGSA-N
XLogP4.91
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 122514292
(E)-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]prop-2-enamide
CID 6445083
(E)-3-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 26241538
(E)-3-(2-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 141495067
4-[(E)-2-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenyl]ethenyl]benzoic acid
CID 12017709
N-[(2R)-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 8912081
3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 5036664
N-hydroxy-2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 88704396
(E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid
CID 155125622
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
N-methylsulfonyl-3-(trifluoromethyl)benzamide
CID 47232687
3-(2-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 73424015

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 122513860) is N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is CC(C)N(C(=O)c1cccc(C(F)(F)F)c1)c1ccccc1/C=C/C(=O)NO.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZJRXSWRGFVMQKZ-ASTDGNLGSA-N. The full InChI is InChI=1S/C20H19F3N2O3.C2HF3O2/c1-13(2)25(17-9-4-3-6-14(17)10-11-18(26)24-28)19(27)15-7-5-8-16(12-15)20(21,22)23;3-2(4,5)1(6)7/h3-13,28H,1-2H3,(H,24,26);(H,6,7)/b11-10+;.
What are the key properties of N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 506.40 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-yl-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122513860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).