4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide

C21H25FN4O4 — CID 88903708

IUPAC4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
SMILESC[C@H](O)[C@@H](NC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C21H25FN4O4/c1-14(27)19(20(28)24-30)23-21(29)26-12-10-25(11-13-26)18-8-4-16(5-9-18)15-2-6-17(22)7-3-15/h2-9,14,19,27,30H,10-13H2,1H3,(H,23,29)(H,24,28)/t14-,19+/m0/s1
InChIKeyFQBJWCBOMNAVGA-IFXJQAMLSA-N
MW416.45 g/mol
LogP1.58
Rot. Bonds5

About 4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide

4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide (PubChem CID 88903708) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
PubChem CID88903708
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
SMILESC[C@H](O)[C@@H](NC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)cc2)CC1)C(=O)NO
InChIInChI=1S/C21H25FN4O4/c1-14(27)19(20(28)24-30)23-21(29)26-12-10-25(11-13-26)18-8-4-16(5-9-18)15-2-6-17(22)7-3-15/h2-9,14,19,27,30H,10-13H2,1H3,(H,23,29)(H,24,28)/t14-,19+/m0/s1
InChIKeyFQBJWCBOMNAVGA-IFXJQAMLSA-N
XLogP1.58
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903709
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide
CID 88903695
N-[(2R,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-morpholin-4-ylphenyl)phenyl]piperazine-1-carboxamide
CID 88903970
4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 44634204
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylphenyl)piperidine-1-carboxamide
CID 44633511
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 52900769
4-(4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 53370215
N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-phenylphenyl)piperazine-1-carboxamide
CID 53318298
(2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 87404400
N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 4986012
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]piperazine-1-carboxamide
CID 52898029

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide (CID 88903708) is 4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide is C[C@H](O)[C@@H](NC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)cc2)CC1)C(=O)NO.
What is the InChIKey of 4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
The InChIKey is FQBJWCBOMNAVGA-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-14(27)19(20(28)24-30)23-21(29)26-12-10-25(11-13-26)18-8-4-16(5-9-18)15-2-6-17(22)7-3-15/h2-9,14,19,27,30H,10-13H2,1H3,(H,23,29)(H,24,28)/t14-,19+/m0/s1.
What are the key properties of 4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 88903708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).