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

C26H20F4N2O3S — CID 67324769

IUPACN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide
SMILESCC(C)(CNC(=O)c1cccc(-c2csc(C(=O)C(F)(F)F)c2)c1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H20F4N2O3S/c1-25(2,21-12-35-24(32-21)15-6-8-19(27)9-7-15)14-31-23(34)17-5-3-4-16(10-17)18-11-20(36-13-18)22(33)26(28,29)30/h3-13H,14H2,1-2H3,(H,31,34)
InChIKeyIHOACNDGKIAOLY-UHFFFAOYSA-N
MW516.52 g/mol
LogP6.66
Rot. Bonds7

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

N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide (PubChem CID 67324769) has the molecular formula C26H20F4N2O3S and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide
PubChem CID67324769
Molecular FormulaC26H20F4N2O3S
Molecular Weight516.52 g/mol
Exact Mass516.11
IUPAC NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide
SMILESCC(C)(CNC(=O)c1cccc(-c2csc(C(=O)C(F)(F)F)c2)c1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H20F4N2O3S/c1-25(2,21-12-35-24(32-21)15-6-8-19(27)9-7-15)14-31-23(34)17-5-3-4-16(10-17)18-11-20(36-13-18)22(33)26(28,29)30/h3-13H,14H2,1-2H3,(H,31,34)
InChIKeyIHOACNDGKIAOLY-UHFFFAOYSA-N
XLogP6.66
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)thiophen-3-yl]benzamide?
The IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide (CID 67324769) is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-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)thiophen-3-yl]benzamide?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide is CC(C)(CNC(=O)c1cccc(-c2csc(C(=O)C(F)(F)F)c2)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)thiophen-3-yl]benzamide?
The InChIKey is IHOACNDGKIAOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O3S/c1-25(2,21-12-35-24(32-21)15-6-8-19(27)9-7-15)14-31-23(34)17-5-3-4-16(10-17)18-11-20(36-13-18)22(33)26(28,29)30/h3-13H,14H2,1-2H3,(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)thiophen-3-yl]benzamide?
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-3-[5-(2,2,2-trifluoroacetyl)thiophen-3-yl]benzamide has a molecular weight of 516.52 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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)thiophen-3-yl]benzamide is sourced from PubChem (CID 67324769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).