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

C22H23F3N4O3 — CID 140767346

IUPACN-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide
SMILESC[C@@]1(NC(=O)C2CC2)CCCC[C@H]1N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O
InChIInChI=1S/C22H23F3N4O3/c1-21(27-18(30)12-5-6-12)9-3-2-4-16(21)29-11-14-8-7-13(10-15(14)19(29)31)17-26-20(32-28-17)22(23,24)25/h7-8,10,12,16H,2-6,9,11H2,1H3,(H,27,30)/t16-,21-/m1/s1
InChIKeySGAJUBWTFOTJQA-IIBYNOLFSA-N
MW448.45 g/mol
LogP3.94
Rot. Bonds4

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

N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide (PubChem CID 140767346) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide
PubChem CID140767346
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC NameN-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide
SMILESC[C@@]1(NC(=O)C2CC2)CCCC[C@H]1N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O
InChIInChI=1S/C22H23F3N4O3/c1-21(27-18(30)12-5-6-12)9-3-2-4-16(21)29-11-14-8-7-13(10-15(14)19(29)31)17-26-20(32-28-17)22(23,24)25/h7-8,10,12,16H,2-6,9,11H2,1H3,(H,27,30)/t16-,21-/m1/s1
InChIKeySGAJUBWTFOTJQA-IIBYNOLFSA-N
XLogP3.94
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide?
The IUPAC name of N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide (CID 140767346) is N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide is C[C@@]1(NC(=O)C2CC2)CCCC[C@H]1N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O.
What is the InChIKey of N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide?
The InChIKey is SGAJUBWTFOTJQA-IIBYNOLFSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-21(27-18(30)12-5-6-12)9-3-2-4-16(21)29-11-14-8-7-13(10-15(14)19(29)31)17-26-20(32-28-17)22(23,24)25/h7-8,10,12,16H,2-6,9,11H2,1H3,(H,27,30)/t16-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide?
N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 448.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide is sourced from PubChem (CID 140767346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).