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

C31H32ClN3O3 — CID 66574436

IUPAC1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(C(=O)O)(c5ccccc5)CC4)cc3)no2)cc1Cl
InChIInChI=1S/C31H32ClN3O3/c1-21(2)18-24-12-13-25(19-27(24)32)29-33-28(34-38-29)23-10-8-22(9-11-23)20-35-16-14-31(15-17-35,30(36)37)26-6-4-3-5-7-26/h3-13,19,21H,14-18,20H2,1-2H3,(H,36,37)
InChIKeyXOZFJPHIKNXAMU-UHFFFAOYSA-N
MW530.07 g/mol
LogP6.87
Rot. Bonds8

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

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 66574436) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID66574436
Molecular FormulaC31H32ClN3O3
Molecular Weight530.07 g/mol
Exact Mass529.21
IUPAC Name1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(C(=O)O)(c5ccccc5)CC4)cc3)no2)cc1Cl
InChIInChI=1S/C31H32ClN3O3/c1-21(2)18-24-12-13-25(19-27(24)32)29-33-28(34-38-29)23-10-8-22(9-11-23)20-35-16-14-31(15-17-35,30(36)37)26-6-4-3-5-7-26/h3-13,19,21H,14-18,20H2,1-2H3,(H,36,37)
InChIKeyXOZFJPHIKNXAMU-UHFFFAOYSA-N
XLogP6.87
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-phenylpiperidine-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-phenylpiperidine-4-carboxylic acid (CID 66574436) is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-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-phenylpiperidine-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-phenylpiperidine-4-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(C(=O)O)(c5ccccc5)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-phenylpiperidine-4-carboxylic acid?
The InChIKey is XOZFJPHIKNXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O3/c1-21(2)18-24-12-13-25(19-27(24)32)29-33-28(34-38-29)23-10-8-22(9-11-23)20-35-16-14-31(15-17-35,30(36)37)26-6-4-3-5-7-26/h3-13,19,21H,14-18,20H2,1-2H3,(H,36,37).
What are the key properties of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-4-carboxylic acid?
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 530.07 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66574436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).