2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide

C25H28F2N4O4 — CID 59687049

IUPAC2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide
SMILESO=C(/C=C/c1ccc(CN(CCN2CCCCC2)C(=O)NC(=O)c2c(F)cccc2F)cc1)NO
InChIInChI=1S/C25H28F2N4O4/c26-20-5-4-6-21(27)23(20)24(33)28-25(34)31(16-15-30-13-2-1-3-14-30)17-19-9-7-18(8-10-19)11-12-22(32)29-35/h4-12,35H,1-3,13-17H2,(H,29,32)(H,28,33,34)/b12-11+
InChIKeyLWRUQBHCKMQIII-VAWYXSNFSA-N
MW486.52 g/mol
LogP3.32
Rot. Bonds8

About 2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide

2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide (PubChem CID 59687049) has the molecular formula C25H28F2N4O4 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide
PubChem CID59687049
Molecular FormulaC25H28F2N4O4
Molecular Weight486.52 g/mol
Exact Mass486.21
IUPAC Name2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide
SMILESO=C(/C=C/c1ccc(CN(CCN2CCCCC2)C(=O)NC(=O)c2c(F)cccc2F)cc1)NO
InChIInChI=1S/C25H28F2N4O4/c26-20-5-4-6-21(27)23(20)24(33)28-25(34)31(16-15-30-13-2-1-3-14-30)17-19-9-7-18(8-10-19)11-12-22(32)29-35/h4-12,35H,1-3,13-17H2,(H,29,32)(H,28,33,34)/b12-11+
InChIKeyLWRUQBHCKMQIII-VAWYXSNFSA-N
XLogP3.32
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-morpholin-4-ylethyl)carbamoyl]benzamide
CID 73096534
N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(3-phenylpropyl)carbamoyl]benzamide
CID 72980788
1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 42702546
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide
CID 59687133
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide
CID 143040009
2,6-difluoro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 51232553
ethane;N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-pyridin-3-ylethyl)carbamoyl]cyclohepta-1,3-diene-1-carboxamide
CID 143040008
N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 123154586
(E)-3-[4-[[(2S,6R)-2,6-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118367521
1-(2,6-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514169
3-[(4-cyclobutyloxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)urea
CID 156782379
(E)-N-hydroxy-3-[4-[[methyl(propyl)amino]methyl]phenyl]prop-2-enamide
CID 20579481

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide (CID 59687049) is 2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide is O=C(/C=C/c1ccc(CN(CCN2CCCCC2)C(=O)NC(=O)c2c(F)cccc2F)cc1)NO.
What is the InChIKey of 2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide?
The InChIKey is LWRUQBHCKMQIII-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H28F2N4O4/c26-20-5-4-6-21(27)23(20)24(33)28-25(34)31(16-15-30-13-2-1-3-14-30)17-19-9-7-18(8-10-19)11-12-22(32)29-35/h4-12,35H,1-3,13-17H2,(H,29,32)(H,28,33,34)/b12-11+.
What are the key properties of 2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide?
2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide has a molecular weight of 486.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-(2-piperidin-1-ylethyl)carbamoyl]benzamide is sourced from PubChem (CID 59687049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).