N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide

C25H19F4N3O3S — CID 67323785

IUPACN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(CNC(=O)c1cccc(-c2ncc(C(=O)C(F)(F)F)s2)c1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H19F4N3O3S/c1-24(2,19-12-35-22(32-19)14-6-8-17(26)9-7-14)13-31-21(34)15-4-3-5-16(10-15)23-30-11-18(36-23)20(33)25(27,28)29/h3-12H,13H2,1-2H3,(H,31,34)
InChIKeyRXFWLIYLZHNOHL-UHFFFAOYSA-N
MW517.50 g/mol
LogP6.06
Rot. Bonds7

About N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide

N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 67323785) has the molecular formula C25H19F4N3O3S and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide
PubChem CID67323785
Molecular FormulaC25H19F4N3O3S
Molecular Weight517.50 g/mol
Exact Mass517.11
IUPAC NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide
SMILESCC(C)(CNC(=O)c1cccc(-c2ncc(C(=O)C(F)(F)F)s2)c1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H19F4N3O3S/c1-24(2,19-12-35-22(32-19)14-6-8-17(26)9-7-14)13-31-21(34)15-4-3-5-16(10-15)23-30-11-18(36-23)20(33)25(27,28)29/h3-12H,13H2,1-2H3,(H,31,34)
InChIKeyRXFWLIYLZHNOHL-UHFFFAOYSA-N
XLogP6.06
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide (CID 67323785) is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide is CC(C)(CNC(=O)c1cccc(-c2ncc(C(=O)C(F)(F)F)s2)c1)c1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is RXFWLIYLZHNOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O3S/c1-24(2,19-12-35-22(32-19)14-6-8-17(26)9-7-14)13-31-21(34)15-4-3-5-16(10-15)23-30-11-18(36-23)20(33)25(27,28)29/h3-12H,13H2,1-2H3,(H,31,34).
What are the key properties of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide?
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 517.50 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 67323785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).