1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid

C24H25FN4O3 — CID 18693379

IUPAC1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N2CCC(C(=O)O)CC2)no1
InChIInChI=1S/C24H25FN4O3/c1-15(18-7-8-19(20(25)13-18)16-5-3-2-4-6-16)21-14-22(28-32-21)27-24(26)29-11-9-17(10-12-29)23(30)31/h2-8,13-15,17H,9-12H2,1H3,(H,30,31)(H2,26,27,28)
InChIKeyGDQQYOYMLDBWAM-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.38
Rot. Bonds5

About 1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid

1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid (PubChem CID 18693379) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid
PubChem CID18693379
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N2CCC(C(=O)O)CC2)no1
InChIInChI=1S/C24H25FN4O3/c1-15(18-7-8-19(20(25)13-18)16-5-3-2-4-6-16)21-14-22(28-32-21)27-24(26)29-11-9-17(10-12-29)23(30)31/h2-8,13-15,17H,9-12H2,1H3,(H,30,31)(H2,26,27,28)
InChIKeyGDQQYOYMLDBWAM-UHFFFAOYSA-N
XLogP4.38
TPSA104.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid (CID 18693379) is 1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N2CCC(C(=O)O)CC2)no1.
What is the InChIKey of 1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid?
The InChIKey is GDQQYOYMLDBWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-15(18-7-8-19(20(25)13-18)16-5-3-2-4-6-16)21-14-22(28-32-21)27-24(26)29-11-9-17(10-12-29)23(30)31/h2-8,13-15,17H,9-12H2,1H3,(H,30,31)(H2,26,27,28).
What are the key properties of 1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid?
1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid has a molecular weight of 436.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]carbamimidoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 18693379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).