1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid

About 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid

1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid (PubChem CID 25128030) has the molecular formula C35H30FN5O6 and a molecular weight of 635.65 g/mol. Its IUPAC name is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name	1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid
PubChem CID	25128030
Molecular Formula	C35H30FN5O6
Molecular Weight	635.65 g/mol
Exact Mass	635.22
IUPAC Name	1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid
SMILES	O=C(COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1)Nc1ccccn1
InChI	InChI=1S/C35H30FN5O6/c36-28-20-26(13-14-27(28)24-6-2-1-3-7-24)32-39-31(40-47-32)25-11-9-23(10-12-25)21-41-18-15-35(16-19-41,33(43)44)34(45)46-22-30(42)38-29-8-4-5-17-37-29/h1-14,17,20H,15-16,18-19,21-22H2,(H,43,44)(H,37,38,42)
InChIKey	OEBVRYHZXXUMEM-UHFFFAOYSA-N
XLogP	5.45
TPSA	147.75 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid (CID 25128030) is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid is O=C(COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1)Nc1ccccn1.

What is the InChIKey of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid?

The InChIKey is OEBVRYHZXXUMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O6/c36-28-20-26(13-14-27(28)24-6-2-1-3-7-24)32-39-31(40-47-32)25-11-9-23(10-12-25)21-41-18-15-35(16-19-41,33(43)44)34(45)46-22-30(42)38-29-8-4-5-17-37-29/h1-14,17,20H,15-16,18-19,21-22H2,(H,43,44)(H,37,38,42).

What are the key properties of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid?

1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid has a molecular weight of 635.65 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-oxo-2-(pyridin-2-ylamino)ethoxy]carbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 25128030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).