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

C31H33ClN4O3 — CID 70873175

IUPAC1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(Cc5ccncc5)(C(=O)O)CC4)cc3)no2)cc1Cl
InChIInChI=1S/C31H33ClN4O3/c1-21(2)17-25-7-8-26(18-27(25)32)29-34-28(35-39-29)24-5-3-23(4-6-24)20-36-15-11-31(12-16-36,30(37)38)19-22-9-13-33-14-10-22/h3-10,13-14,18,21H,11-12,15-17,19-20H2,1-2H3,(H,37,38)
InChIKeyLWSMNEWDLQSRJR-UHFFFAOYSA-N
MW545.08 g/mol
LogP6.56
Rot. Bonds9

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

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 70873175) has the molecular formula C31H33ClN4O3 and a molecular weight of 545.08 g/mol. Its IUPAC name is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
PubChem CID70873175
Molecular FormulaC31H33ClN4O3
Molecular Weight545.08 g/mol
Exact Mass544.22
IUPAC Name1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(Cc5ccncc5)(C(=O)O)CC4)cc3)no2)cc1Cl
InChIInChI=1S/C31H33ClN4O3/c1-21(2)17-25-7-8-26(18-27(25)32)29-34-28(35-39-29)24-5-3-23(4-6-24)20-36-15-11-31(12-16-36,30(37)38)19-22-9-13-33-14-10-22/h3-10,13-14,18,21H,11-12,15-17,19-20H2,1-2H3,(H,37,38)
InChIKeyLWSMNEWDLQSRJR-UHFFFAOYSA-N
XLogP6.56
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid;2-methylpropan-2-amine
CID 70873102
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(furan-2-ylmethyl)piperidine-4-carboxylic acid
CID 70873110
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-phenylpiperidine-4-carboxylic acid
CID 66574436
1-[[4-[5-[3-iodo-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid
CID 70911646
3-[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
CID 172701910
4-methoxycarbonyl-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25127693
[4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450339
1-[[4-[5-(3-chloro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 70911640
1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 123274918
1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 11978281
1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4,4-dicarboxylic acid
CID 25123396
(3S)-N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92580024

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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid (CID 70873175) is 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(Cc5ccncc5)(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-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is LWSMNEWDLQSRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O3/c1-21(2)17-25-7-8-26(18-27(25)32)29-34-28(35-39-29)24-5-3-23(4-6-24)20-36-15-11-31(12-16-36,30(37)38)19-22-9-13-33-14-10-22/h3-10,13-14,18,21H,11-12,15-17,19-20H2,1-2H3,(H,37,38).
What are the key properties of 1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid?
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 545.08 g/mol, XLogP of 6.56, 9 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-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70873175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).