2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide

C22H24ClF3N4O4 — CID 126485436

IUPAC2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide
SMILESCC(CO)(CCl)C(=O)N[C@@H]1CCCC[C@H]1N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O
InChIInChI=1S/C22H24ClF3N4O4/c1-21(10-23,11-31)19(33)27-15-4-2-3-5-16(15)30-9-13-7-6-12(8-14(13)18(30)32)17-28-20(34-29-17)22(24,25)26/h6-8,15-16,31H,2-5,9-11H2,1H3,(H,27,33)/t15-,16-,21?/m1/s1
InChIKeyAALQUMWJCGTFNV-BLRYKZMTSA-N
MW500.91 g/mol
LogP3.38
Rot. Bonds6

About 2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide

2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide (PubChem CID 126485436) has the molecular formula C22H24ClF3N4O4 and a molecular weight of 500.91 g/mol. Its IUPAC name is 2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide.

Molecular Properties

Compound Name2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide
PubChem CID126485436
Molecular FormulaC22H24ClF3N4O4
Molecular Weight500.91 g/mol
Exact Mass500.14
IUPAC Name2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide
SMILESCC(CO)(CCl)C(=O)N[C@@H]1CCCC[C@H]1N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O
InChIInChI=1S/C22H24ClF3N4O4/c1-21(10-23,11-31)19(33)27-15-4-2-3-5-16(15)30-9-13-7-6-12(8-14(13)18(30)32)17-28-20(34-29-17)22(24,25)26/h6-8,15-16,31H,2-5,9-11H2,1H3,(H,27,33)/t15-,16-,21?/m1/s1
InChIKeyAALQUMWJCGTFNV-BLRYKZMTSA-N
XLogP3.38
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide?
The IUPAC name of 2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide (CID 126485436) is 2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide.
What is the SMILES notation for 2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide?
The canonical SMILES for 2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide is CC(CO)(CCl)C(=O)N[C@@H]1CCCC[C@H]1N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O.
What is the InChIKey of 2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide?
The InChIKey is AALQUMWJCGTFNV-BLRYKZMTSA-N. The full InChI is InChI=1S/C22H24ClF3N4O4/c1-21(10-23,11-31)19(33)27-15-4-2-3-5-16(15)30-9-13-7-6-12(8-14(13)18(30)32)17-28-20(34-29-17)22(24,25)26/h6-8,15-16,31H,2-5,9-11H2,1H3,(H,27,33)/t15-,16-,21?/m1/s1.
What are the key properties of 2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide?
2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide has a molecular weight of 500.91 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1R,2R)-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]propanamide is sourced from PubChem (CID 126485436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).