1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid

C27H33N3O3 — CID 71034738

IUPAC1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CNC4CCC(C)(C(=O)O)CC4)cc3)no2)cc1
InChIInChI=1S/C27H33N3O3/c1-18(2)16-19-4-10-22(11-5-19)25-29-24(30-33-25)21-8-6-20(7-9-21)17-28-23-12-14-27(3,15-13-23)26(31)32/h4-11,18,23,28H,12-17H2,1-3H3,(H,31,32)
InChIKeyPIQVWBQGQYIKLY-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.73
Rot. Bonds8

About 1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid

1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 71034738) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID71034738
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CNC4CCC(C)(C(=O)O)CC4)cc3)no2)cc1
InChIInChI=1S/C27H33N3O3/c1-18(2)16-19-4-10-22(11-5-19)25-29-24(30-33-25)21-8-6-20(7-9-21)17-28-23-12-14-27(3,15-13-23)26(31)32/h4-11,18,23,28H,12-17H2,1-3H3,(H,31,32)
InChIKeyPIQVWBQGQYIKLY-UHFFFAOYSA-N
XLogP5.73
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid (CID 71034738) is 1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(CNC4CCC(C)(C(=O)O)CC4)cc3)no2)cc1.
What is the InChIKey of 1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PIQVWBQGQYIKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18(2)16-19-4-10-22(11-5-19)25-29-24(30-33-25)21-8-6-20(7-9-21)17-28-23-12-14-27(3,15-13-23)26(31)32/h4-11,18,23,28H,12-17H2,1-3H3,(H,31,32).
What are the key properties of 1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid?
1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 447.58 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71034738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).