N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide

C20H12F4N4O2S — CID 67198022

IUPACN-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide
SMILESO=C(Cc1sccc1C(F)(F)F)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
InChIInChI=1S/C20H12F4N4O2S/c21-12-3-1-11(2-4-12)18-17(14-5-7-25-10-26-14)19(30-28-18)27-16(29)9-15-13(6-8-31-15)20(22,23)24/h1-8,10H,9H2,(H,27,29)
InChIKeyRFDOVVHLXXJLSX-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.20
Rot. Bonds5

About N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide

N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide (PubChem CID 67198022) has the molecular formula C20H12F4N4O2S and a molecular weight of 448.40 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide
PubChem CID67198022
Molecular FormulaC20H12F4N4O2S
Molecular Weight448.40 g/mol
Exact Mass448.06
IUPAC NameN-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide
SMILESO=C(Cc1sccc1C(F)(F)F)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1
InChIInChI=1S/C20H12F4N4O2S/c21-12-3-1-11(2-4-12)18-17(14-5-7-25-10-26-14)19(30-28-18)27-16(29)9-15-13(6-8-31-15)20(22,23)24/h1-8,10H,9H2,(H,27,29)
InChIKeyRFDOVVHLXXJLSX-UHFFFAOYSA-N
XLogP5.20
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide?
The IUPAC name of N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide (CID 67198022) is N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide is O=C(Cc1sccc1C(F)(F)F)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1.
What is the InChIKey of N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide?
The InChIKey is RFDOVVHLXXJLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O2S/c21-12-3-1-11(2-4-12)18-17(14-5-7-25-10-26-14)19(30-28-18)27-16(29)9-15-13(6-8-31-15)20(22,23)24/h1-8,10H,9H2,(H,27,29).
What are the key properties of N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide?
N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide has a molecular weight of 448.40 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-[3-(trifluoromethyl)thiophen-2-yl]acetamide is sourced from PubChem (CID 67198022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).