1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid

C33H36ClN3O4 — CID 66574434

IUPAC1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(COCc5ccccc5)(C(=O)O)CC4)cc3)no2)cc1Cl
InChIInChI=1S/C33H36ClN3O4/c1-23(2)18-27-12-13-28(19-29(27)34)31-35-30(36-41-31)26-10-8-24(9-11-26)20-37-16-14-33(15-17-37,32(38)39)22-40-21-25-6-4-3-5-7-25/h3-13,19,23H,14-18,20-22H2,1-2H3,(H,38,39)
InChIKeyXPQPUFGFZDUYPY-UHFFFAOYSA-N
MW574.12 g/mol
LogP7.14
Rot. Bonds11

About 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid (PubChem CID 66574434) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid
PubChem CID66574434
Molecular FormulaC33H36ClN3O4
Molecular Weight574.12 g/mol
Exact Mass573.24
IUPAC Name1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(COCc5ccccc5)(C(=O)O)CC4)cc3)no2)cc1Cl
InChIInChI=1S/C33H36ClN3O4/c1-23(2)18-27-12-13-28(19-29(27)34)31-35-30(36-41-31)26-10-8-24(9-11-26)20-37-16-14-33(15-17-37,32(38)39)22-40-21-25-6-4-3-5-7-25/h3-13,19,23H,14-18,20-22H2,1-2H3,(H,38,39)
InChIKeyXPQPUFGFZDUYPY-UHFFFAOYSA-N
XLogP7.14
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.12
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid (CID 66574434) is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(COCc5ccccc5)(C(=O)O)CC4)cc3)no2)cc1Cl.
What is the InChIKey of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid?
The InChIKey is XPQPUFGFZDUYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O4/c1-23(2)18-27-12-13-28(19-29(27)34)31-35-30(36-41-31)26-10-8-24(9-11-26)20-37-16-14-33(15-17-37,32(38)39)22-40-21-25-6-4-3-5-7-25/h3-13,19,23H,14-18,20-22H2,1-2H3,(H,38,39).
What are the key properties of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid?
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid has a molecular weight of 574.12 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(phenylmethoxymethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 66574434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).