1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine

C23H20FN5O — CID 70082136

IUPAC1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine
SMILES[H]/N=C(\N)N(c1ccccn1)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C23H20FN5O/c1-15(17-10-11-18(19(24)13-17)16-7-3-2-4-8-16)20-14-22(30-28-20)29(23(25)26)21-9-5-6-12-27-21/h2-15H,1H3,(H3,25,26)
InChIKeyAAVCZANTIKVFSZ-UHFFFAOYSA-N
MW401.45 g/mol
LogP5.06
Rot. Bonds5

About 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine

1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine (PubChem CID 70082136) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine.

Molecular Properties

Compound Name1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine
PubChem CID70082136
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine
SMILES[H]/N=C(\N)N(c1ccccn1)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C23H20FN5O/c1-15(17-10-11-18(19(24)13-17)16-7-3-2-4-8-16)20-14-22(30-28-20)29(23(25)26)21-9-5-6-12-27-21/h2-15H,1H3,(H3,25,26)
InChIKeyAAVCZANTIKVFSZ-UHFFFAOYSA-N
XLogP5.06
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.06
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-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine?
The IUPAC name of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine (CID 70082136) is 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine.
What is the SMILES notation for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine?
The canonical SMILES for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine is [H]/N=C(\N)N(c1ccccn1)c1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1.
What is the InChIKey of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine?
The InChIKey is AAVCZANTIKVFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-15(17-10-11-18(19(24)13-17)16-7-3-2-4-8-16)20-14-22(30-28-20)29(23(25)26)21-9-5-6-12-27-21/h2-15H,1H3,(H3,25,26).
What are the key properties of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine?
1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine has a molecular weight of 401.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-pyridin-2-ylguanidine is sourced from PubChem (CID 70082136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).