(2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide

C26H24ClFN2O4 — CID 87931649

IUPAC(2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
SMILESO=C(C[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIInChI=1S/C26H24ClFN2O4/c27-21-12-17(9-10-22(21)28)16-7-5-15(6-8-16)11-19(14-24(32)30-34)26(33)29-25-20-4-2-1-3-18(20)13-23(25)31/h1-10,12,19,23,25,31,34H,11,13-14H2,(H,29,33)(H,30,32)/t19-,23-,25+/m1/s1
InChIKeyKKEGVCYPTAVMIQ-NIDLKEISSA-N
MW482.94 g/mol
LogP3.97
Rot. Bonds7

About (2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide

(2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide (PubChem CID 87931649) has the molecular formula C26H24ClFN2O4 and a molecular weight of 482.94 g/mol. Its IUPAC name is (2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide.

Molecular Properties

Compound Name(2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
PubChem CID87931649
Molecular FormulaC26H24ClFN2O4
Molecular Weight482.94 g/mol
Exact Mass482.14
IUPAC Name(2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
SMILESO=C(C[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIInChI=1S/C26H24ClFN2O4/c27-21-12-17(9-10-22(21)28)16-7-5-15(6-8-16)11-19(14-24(32)30-34)26(33)29-25-20-4-2-1-3-18(20)13-23(25)31/h1-10,12,19,23,25,31,34H,11,13-14H2,(H,29,33)(H,30,32)/t19-,23-,25+/m1/s1
InChIKeyKKEGVCYPTAVMIQ-NIDLKEISSA-N
XLogP3.97
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-[[4-(3-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide
CID 74982220
2-[(4-fluorophenyl)methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide
CID 87931722
N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-[(4-phenylmethoxyphenyl)methyl]butanediamide
CID 87931717
2-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-N'-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)butanediamide
CID 87931660
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
2-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
CID 103870017
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125
5-chloro-2-fluoro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816845
2-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 110903629
(2R,4R)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-phenylphenyl)pentanamide
CID 10278160
N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]oxamide
CID 46198843
2-[(4-chlorophenyl)methylcarbamoylamino]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 136516477

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide?
The IUPAC name of (2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide (CID 87931649) is (2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide.
What is the SMILES notation for (2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide?
The canonical SMILES for (2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide is O=C(C[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO.
What is the InChIKey of (2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide?
The InChIKey is KKEGVCYPTAVMIQ-NIDLKEISSA-N. The full InChI is InChI=1S/C26H24ClFN2O4/c27-21-12-17(9-10-22(21)28)16-7-5-15(6-8-16)11-19(14-24(32)30-34)26(33)29-25-20-4-2-1-3-18(20)13-23(25)31/h1-10,12,19,23,25,31,34H,11,13-14H2,(H,29,33)(H,30,32)/t19-,23-,25+/m1/s1.
What are the key properties of (2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide?
(2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide has a molecular weight of 482.94 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide is sourced from PubChem (CID 87931649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).