N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide

C21H20F3N5O3 — CID 56678964

IUPACN-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)nc1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)20-27-16-5-1-2-7-17(16)29(20)11-13-9-8-12(10-25-13)18(30)26-15-6-3-4-14(15)19(31)28-32/h1-2,5,7-10,14-15,32H,3-4,6,11H2,(H,26,30)(H,28,31)/t14-,15+/m0/s1
InChIKeyAHNMTSUUYUMNIJ-LSDHHAIUSA-N
MW447.42 g/mol
LogP2.90
Rot. Bonds5

About N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide

N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 56678964) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide
PubChem CID56678964
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC NameN-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)nc1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)20-27-16-5-1-2-7-17(16)29(20)11-13-9-8-12(10-25-13)18(30)26-15-6-3-4-14(15)19(31)28-32/h1-2,5,7-10,14-15,32H,3-4,6,11H2,(H,26,30)(H,28,31)/t14-,15+/m0/s1
InChIKeyAHNMTSUUYUMNIJ-LSDHHAIUSA-N
XLogP2.90
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.90
H-Bond Donors ≤ 53
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

Gdc-0623
CID 42642654
N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzamide
CID 10273657
(3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}pyrrolidine-3,4-dicarboxamide
CID 10135184
4-[(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]benzamide
CID 10223774
(3S,4S)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10295733
N-(2-(dimethylamino)ethyl)-2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 24780352
1-[(1-Benzoylpiperidin-4-Yl)methyl]-N-(Pyridin-3-Yl)-1h-Benzimidazole-5-Carboxamide
CID 72771099
N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 52945460
N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 52946705
N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 52947897
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CID 137654984
N''-[2-(1-methylbenzimidazol-2-yl)acetyl]nicotinohydrazide
CID 40235140

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide (CID 56678964) is N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide is O=C(N[C@@H]1CCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)nc1.
What is the InChIKey of N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide?
The InChIKey is AHNMTSUUYUMNIJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c22-21(23,24)20-27-16-5-1-2-7-17(16)29(20)11-13-9-8-12(10-25-13)18(30)26-15-6-3-4-14(15)19(31)28-32/h1-2,5,7-10,14-15,32H,3-4,6,11H2,(H,26,30)(H,28,31)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide?
N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-6-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 56678964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).