[[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate

C23H20FN3O4 — CID 87366014

IUPAC[[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
SMILESCCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(NOC=O)=N2)cc1
InChIInChI=1S/C23H20FN3O4/c1-2-29-19-10-8-17(9-11-19)23(14-30-22(26-23)27-31-15-28)18-6-3-5-16(13-18)20-7-4-12-25-21(20)24/h3-13,15H,2,14H2,1H3,(H,26,27)
InChIKeyZRNXHUYPKZNCJU-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.59
Rot. Bonds7

About [[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate

[[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate (PubChem CID 87366014) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is [[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate.

Molecular Properties

Compound Name[[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
PubChem CID87366014
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name[[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
SMILESCCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(NOC=O)=N2)cc1
InChIInChI=1S/C23H20FN3O4/c1-2-29-19-10-8-17(9-11-19)23(14-30-22(26-23)27-31-15-28)18-6-3-5-16(13-18)20-7-4-12-25-21(20)24/h3-13,15H,2,14H2,1H3,(H,26,27)
InChIKeyZRNXHUYPKZNCJU-UHFFFAOYSA-N
XLogP3.59
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-(4-methoxyphenyl)-4-[3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
CID 87365849
[[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
CID 87364761
(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine
CID 67349588
[[4-(3-methyl-4-propan-2-yloxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364987
[[4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrazin-2-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364675
[[4-[4-(difluoromethoxy)-3-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364471
[[4-[4-(difluoromethoxy)-2-methylphenyl]-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
CID 87364784
4-[4-(2-fluoroethoxy)phenyl]-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-amine;formic acid
CID 87365268
[4-(4-methoxyphenyl)-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]carbamic acid
CID 91239148
4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-(4-methoxyphenyl)-5H-1,3-oxazol-2-amine;propane
CID 143850368
1-(1,3-benzodioxol-5-yl)-1-[3-(2-fluoro-3-pyridinyl)phenyl]isoindole
CID 141197900
3-(2-fluoro-3-pyridinyl)benzaldehyde
CID 165111787

Frequently Asked Questions

What is the IUPAC name of [[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate?
The IUPAC name of [[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate (CID 87366014) is [[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate.
What is the SMILES notation for [[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate?
The canonical SMILES for [[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate is CCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(NOC=O)=N2)cc1.
What is the InChIKey of [[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate?
The InChIKey is ZRNXHUYPKZNCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-2-29-19-10-8-17(9-11-19)23(14-30-22(26-23)27-31-15-28)18-6-3-5-16(13-18)20-7-4-12-25-21(20)24/h3-13,15H,2,14H2,1H3,(H,26,27).
What are the key properties of [[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate?
[[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate has a molecular weight of 421.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-ethoxyphenyl)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate is sourced from PubChem (CID 87366014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).