(3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide

C23H24F2N4O4 — CID 25190502

IUPAC(3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide
SMILESCC(F)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C23H24F2N4O4/c1-23(24,25)22-27-18-4-2-3-5-19(18)29(22)12-14-6-8-15(9-7-14)20(30)26-17-10-11-33-13-16(17)21(31)28-32/h2-9,16-17,32H,10-13H2,1H3,(H,26,30)(H,28,31)/t16-,17+/m0/s1
InChIKeyQCELJPBZUJYPIW-DLBZAZTESA-N
MW458.47 g/mol
LogP2.84
Rot. Bonds6

About (3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide

(3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide (PubChem CID 25190502) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is (3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide
PubChem CID25190502
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name(3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide
SMILESCC(F)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C23H24F2N4O4/c1-23(24,25)22-27-18-4-2-3-5-19(18)29(22)12-14-6-8-15(9-7-14)20(30)26-17-10-11-33-13-16(17)21(31)28-32/h2-9,16-17,32H,10-13H2,1H3,(H,26,30)(H,28,31)/t16-,17+/m0/s1
InChIKeyQCELJPBZUJYPIW-DLBZAZTESA-N
XLogP2.84
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.84
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

(5R,7R,8S)-7-N-(4-{[2-(2-fluoropropan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)-8-N-hydroxy-1-oxaspiro[4.4]nonane-7,8-dicarboxamide
CID 10117481
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-({4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}amido)pyrrolidine-1-carboxylate
CID 10163627
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)amido]pyrrolidine-1-carboxylate
CID 10208262
N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzamide
CID 10273657
(3R,4S)-Tetrahydro-N-hydroxy-4-[[4-[[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl]benzoyl]amino]-3-furancarboxamide
CID 10275545
Imidazopyridine, 42
CID 25138266
Imidazopyridine, 44
CID 25138268
(3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}pyrrolidine-3,4-dicarboxamide
CID 10135184
(3S,4S)-3-N-hydroxy-1-(prop-2-yn-1-yl)-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10139402
(3R,4R)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)oxane-3,4-diamido
CID 10160197
(5R,7S,8R)-7-N-hydroxy-8-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)-1-oxaspiro[4.4]nonane-7,8-dicarboxamide
CID 10184071
4-[(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]benzamide
CID 10223774

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide?
The IUPAC name of (3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide (CID 25190502) is (3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide?
The canonical SMILES for (3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide is CC(F)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide?
The InChIKey is QCELJPBZUJYPIW-DLBZAZTESA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-23(24,25)22-27-18-4-2-3-5-19(18)29(22)12-14-6-8-15(9-7-14)20(30)26-17-10-11-33-13-16(17)21(31)28-32/h2-9,16-17,32H,10-13H2,1H3,(H,26,30)(H,28,31)/t16-,17+/m0/s1.
What are the key properties of (3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide?
(3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[4-[[2-(1,1-difluoroethyl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide is sourced from PubChem (CID 25190502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).