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

C20H24FN5O4 — CID 88903709

IUPAC4-[4-(3-fluoro-4-pyridinyl)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(-c3ccncc3F)cc2)CC1)C(=O)NO
InChIInChI=1S/C20H24FN5O4/c1-13(27)18(19(28)24-30)23-20(29)26-10-8-25(9-11-26)15-4-2-14(3-5-15)16-6-7-22-12-17(16)21/h2-7,12-13,18,27,30H,8-11H2,1H3,(H,23,29)(H,24,28)/t13-,18+/m0/s1
InChIKeyWFJLHMOCFIRLHB-SCLBCKFNSA-N
MW417.44 g/mol
LogP0.97
Rot. Bonds5

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

4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide (PubChem CID 88903709) has the molecular formula C20H24FN5O4 and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
PubChem CID88903709
Molecular FormulaC20H24FN5O4
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name4-[4-(3-fluoro-4-pyridinyl)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(-c3ccncc3F)cc2)CC1)C(=O)NO
InChIInChI=1S/C20H24FN5O4/c1-13(27)18(19(28)24-30)23-20(29)26-10-8-25(9-11-26)15-4-2-14(3-5-15)16-6-7-22-12-17(16)21/h2-7,12-13,18,27,30H,8-11H2,1H3,(H,23,29)(H,24,28)/t13-,18+/m0/s1
InChIKeyWFJLHMOCFIRLHB-SCLBCKFNSA-N
XLogP0.97
TPSA118.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903708
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide
CID 88903695
4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 44634204
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-fluorophenyl)phenyl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 138674290
(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid
CID 58412875
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperazine-1-carboxamide
CID 52900101
methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate
CID 58412980
4-(4-fluorophenyl)-N-[1-oxo-1-(pyridin-3-ylamino)propan-2-yl]piperazine-1-carboxamide
CID 53370495
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-phenylphenyl)piperidine-1-carboxamide
CID 44633511
N-[(1S)-1-(2-chloro-3-fluorophenyl)ethyl]-4-(3-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 174195525
N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-phenylphenyl)piperazine-1-carboxamide
CID 53318298

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide (CID 88903709) is 4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(3-fluoro-4-pyridinyl)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(-c3ccncc3F)cc2)CC1)C(=O)NO.
What is the InChIKey of 4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
The InChIKey is WFJLHMOCFIRLHB-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H24FN5O4/c1-13(27)18(19(28)24-30)23-20(29)26-10-8-25(9-11-26)15-4-2-14(3-5-15)16-6-7-22-12-17(16)21/h2-7,12-13,18,27,30H,8-11H2,1H3,(H,23,29)(H,24,28)/t13-,18+/m0/s1.
What are the key properties of 4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide?
4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 88903709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).