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

C26H21F3N2O3S — CID 71487656

IUPAC3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide
SMILESCC(C)(CNC(=O)c1cccc(-c2ccc(C(=O)C(F)F)s2)c1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H21F3N2O3S/c1-26(2,21-13-34-25(31-21)15-6-8-18(27)9-7-15)14-30-24(33)17-5-3-4-16(12-17)19-10-11-20(35-19)22(32)23(28)29/h3-13,23H,14H2,1-2H3,(H,30,33)
InChIKeyMFTOOAVFUGCLKX-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.36
Rot. Bonds8

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

3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide (PubChem CID 71487656) has the molecular formula C26H21F3N2O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide
PubChem CID71487656
Molecular FormulaC26H21F3N2O3S
Molecular Weight498.53 g/mol
Exact Mass498.12
IUPAC Name3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide
SMILESCC(C)(CNC(=O)c1cccc(-c2ccc(C(=O)C(F)F)s2)c1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H21F3N2O3S/c1-26(2,21-13-34-25(31-21)15-6-8-18(27)9-7-15)14-30-24(33)17-5-3-4-16(12-17)19-10-11-20(35-19)22(32)23(28)29/h3-13,23H,14H2,1-2H3,(H,30,33)
InChIKeyMFTOOAVFUGCLKX-UHFFFAOYSA-N
XLogP6.36
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide?
The IUPAC name of 3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide (CID 71487656) is 3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide is CC(C)(CNC(=O)c1cccc(-c2ccc(C(=O)C(F)F)s2)c1)c1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide?
The InChIKey is MFTOOAVFUGCLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3S/c1-26(2,21-13-34-25(31-21)15-6-8-18(27)9-7-15)14-30-24(33)17-5-3-4-16(12-17)19-10-11-20(35-19)22(32)23(28)29/h3-13,23H,14H2,1-2H3,(H,30,33).
What are the key properties of 3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide?
3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide has a molecular weight of 498.53 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-difluoroacetyl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 71487656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).