1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

C28H35N5O4 — CID 66795366

IUPAC1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(-c3noc(-c4cnn(C5CCCCC5)c4C4CCCO4)n3)cc2)CC1
InChIInChI=1S/C28H35N5O4/c34-28(35)21-12-14-32(15-13-21)18-19-8-10-20(11-9-19)26-30-27(37-31-26)23-17-29-33(22-5-2-1-3-6-22)25(23)24-7-4-16-36-24/h8-11,17,21-22,24H,1-7,12-16,18H2,(H,34,35)
InChIKeyPHDYESAEOTZHNN-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.25
Rot. Bonds7

About 1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 66795366) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID66795366
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(-c3noc(-c4cnn(C5CCCCC5)c4C4CCCO4)n3)cc2)CC1
InChIInChI=1S/C28H35N5O4/c34-28(35)21-12-14-32(15-13-21)18-19-8-10-20(11-9-19)26-30-27(37-31-26)23-17-29-33(22-5-2-1-3-6-22)25(23)24-7-4-16-36-24/h8-11,17,21-22,24H,1-7,12-16,18H2,(H,34,35)
InChIKeyPHDYESAEOTZHNN-UHFFFAOYSA-N
XLogP5.25
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 66795366) is 1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2ccc(-c3noc(-c4cnn(C5CCCCC5)c4C4CCCO4)n3)cc2)CC1.
What is the InChIKey of 1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is PHDYESAEOTZHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c34-28(35)21-12-14-32(15-13-21)18-19-8-10-20(11-9-19)26-30-27(37-31-26)23-17-29-33(22-5-2-1-3-6-22)25(23)24-7-4-16-36-24/h8-11,17,21-22,24H,1-7,12-16,18H2,(H,34,35).
What are the key properties of 1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 505.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[1-cyclohexyl-5-(oxolan-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66795366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).