4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide

C24H22FN7O3 — CID 154647394

IUPAC4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide
SMILESO=C(C[C@@H](Cc1ccc(-c2cncnc2)cc1)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO
InChIInChI=1S/C24H22FN7O3/c25-20-7-5-18(6-8-20)24(34)28-13-21-14-32(31-29-21)22(10-23(33)30-35)9-16-1-3-17(4-2-16)19-11-26-15-27-12-19/h1-8,11-12,14-15,22,35H,9-10,13H2,(H,28,34)(H,30,33)/t22-/m1/s1
InChIKeyYRZMOJJNYILONE-JOCHJYFZSA-N
MW475.48 g/mol
LogP2.48
Rot. Bonds9

About 4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide

4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide (PubChem CID 154647394) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide
PubChem CID154647394
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide
SMILESO=C(C[C@@H](Cc1ccc(-c2cncnc2)cc1)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO
InChIInChI=1S/C24H22FN7O3/c25-20-7-5-18(6-8-20)24(34)28-13-21-14-32(31-29-21)22(10-23(33)30-35)9-16-1-3-17(4-2-16)19-11-26-15-27-12-19/h1-8,11-12,14-15,22,35H,9-10,13H2,(H,28,34)(H,30,33)/t22-/m1/s1
InChIKeyYRZMOJJNYILONE-JOCHJYFZSA-N
XLogP2.48
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide
CID 154996796
4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 154997318
3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide
CID 155008857
N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
CID 154997276
N-[[1-[(2R)-4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
CID 155008888
3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 163416737
N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
CID 154997041
(3R)-N-hydroxy-4-naphthalen-2-yl-3-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 164530799
N-[(3-chloro-4-fluorophenyl)methyl]-6-pyrimidin-5-ylpyridine-3-carboxamide
CID 71841602
(2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 71733510
4-pyrimidin-5-yl-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]benzamide
CID 89468197
N-[2-[(1-cyclobutyltriazol-4-yl)methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 126829428

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide (CID 154647394) is 4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide is O=C(C[C@@H](Cc1ccc(-c2cncnc2)cc1)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO.
What is the InChIKey of 4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide?
The InChIKey is YRZMOJJNYILONE-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22FN7O3/c25-20-7-5-18(6-8-20)24(34)28-13-21-14-32(31-29-21)22(10-23(33)30-35)9-16-1-3-17(4-2-16)19-11-26-15-27-12-19/h1-8,11-12,14-15,22,35H,9-10,13H2,(H,28,34)(H,30,33)/t22-/m1/s1.
What are the key properties of 4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide?
4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide has a molecular weight of 475.48 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 154647394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).