4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide

C27H23F2N3O4 — CID 87568790

IUPAC4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
SMILESO=C(NC1CC1)/C(=C\c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H23F2N3O4/c28-23-12-9-20(14-24(23)29)22(27(35)31-21-10-11-21)13-16-1-5-18(6-2-16)25(33)30-15-17-3-7-19(8-4-17)26(34)32-36/h1-9,12-14,21,36H,10-11,15H2,(H,30,33)(H,31,35)(H,32,34)/b22-13-
InChIKeyUQYXRIWWKPHCSS-XKZIYDEJSA-N
MW491.49 g/mol
LogP3.83
Rot. Bonds8

About 4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide

4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide (PubChem CID 87568790) has the molecular formula C27H23F2N3O4 and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
PubChem CID87568790
Molecular FormulaC27H23F2N3O4
Molecular Weight491.49 g/mol
Exact Mass491.17
IUPAC Name4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
SMILESO=C(NC1CC1)/C(=C\c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H23F2N3O4/c28-23-12-9-20(14-24(23)29)22(27(35)31-21-10-11-21)13-16-1-5-18(6-2-16)25(33)30-15-17-3-7-19(8-4-17)26(34)32-36/h1-9,12-14,21,36H,10-11,15H2,(H,30,33)(H,31,35)(H,32,34)/b22-13-
InChIKeyUQYXRIWWKPHCSS-XKZIYDEJSA-N
XLogP3.83
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.83
H-Bond Donors ≤ 54
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[[[4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
CID 59575500
4-[[[4-[(E)-3-(cyclopropylamino)-2-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
CID 59575493
(E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267666
4-[[[4-[(E)-2-(3-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoyl]amino]methyl]benzamide
CID 70265458
4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide
CID 123482395
methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate
CID 68767568
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
(E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267317
N-benzyl-3,4-difluorobenzamide
CID 1294460
2-fluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylbenzamide
CID 167771405
2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 173471718
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74439489

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide (CID 87568790) is 4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide is O=C(NC1CC1)/C(=C\c1ccc(C(=O)NCc2ccc(C(=O)NO)cc2)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide?
The InChIKey is UQYXRIWWKPHCSS-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H23F2N3O4/c28-23-12-9-20(14-24(23)29)22(27(35)31-21-10-11-21)13-16-1-5-18(6-2-16)25(33)30-15-17-3-7-19(8-4-17)26(34)32-36/h1-9,12-14,21,36H,10-11,15H2,(H,30,33)(H,31,35)(H,32,34)/b22-13-.
What are the key properties of 4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide?
4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide has a molecular weight of 491.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 87568790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).