4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide

C27H28FN5O4 — CID 155008852

IUPAC4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide
SMILESO=C(C[C@@H](Cc1cccc(-c2ccc(CO)cc2)c1)N1C=C(CNC(=O)c2ccc(F)cc2)NN1)NO
InChIInChI=1S/C27H28FN5O4/c28-23-10-8-21(9-11-23)27(36)29-15-24-16-33(32-30-24)25(14-26(35)31-37)13-19-2-1-3-22(12-19)20-6-4-18(17-34)5-7-20/h1-12,16,25,30,32,34,37H,13-15,17H2,(H,29,36)(H,31,35)/t25-/m1/s1
InChIKeyVGUQETQLNFJOSV-RUZDIDTESA-N
MW505.55 g/mol
LogP2.39
Rot. Bonds10

About 4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide

4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide (PubChem CID 155008852) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide
PubChem CID155008852
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Name4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide
SMILESO=C(C[C@@H](Cc1cccc(-c2ccc(CO)cc2)c1)N1C=C(CNC(=O)c2ccc(F)cc2)NN1)NO
InChIInChI=1S/C27H28FN5O4/c28-23-10-8-21(9-11-23)27(36)29-15-24-16-33(32-30-24)25(14-26(35)31-37)13-19-2-1-3-22(12-19)20-6-4-18(17-34)5-7-20/h1-12,16,25,30,32,34,37H,13-15,17H2,(H,29,36)(H,31,35)/t25-/m1/s1
InChIKeyVGUQETQLNFJOSV-RUZDIDTESA-N
XLogP2.39
TPSA125.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 52.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide (CID 155008852) is 4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide is O=C(C[C@@H](Cc1cccc(-c2ccc(CO)cc2)c1)N1C=C(CNC(=O)c2ccc(F)cc2)NN1)NO.
What is the InChIKey of 4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide?
The InChIKey is VGUQETQLNFJOSV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28FN5O4/c28-23-10-8-21(9-11-23)27(36)29-15-24-16-33(32-30-24)25(14-26(35)31-37)13-19-2-1-3-22(12-19)20-6-4-18(17-34)5-7-20/h1-12,16,25,30,32,34,37H,13-15,17H2,(H,29,36)(H,31,35)/t25-/m1/s1.
What are the key properties of 4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide?
4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide has a molecular weight of 505.55 g/mol, XLogP of 2.39, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-[(2R)-4-(hydroxyamino)-1-[3-[4-(hydroxymethyl)phenyl]phenyl]-4-oxobutan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]benzamide is sourced from PubChem (CID 155008852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).