6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide

C23H22F4N2O3S — CID 67322906

IUPAC6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide
SMILESCC(C)(CC(CCC(N)=O)c1ccc(C(=O)C(F)(F)F)s1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H22F4N2O3S/c1-22(2,18-12-32-21(29-18)13-3-6-15(24)7-4-13)11-14(5-10-19(28)30)16-8-9-17(33-16)20(31)23(25,26)27/h3-4,6-9,12,14H,5,10-11H2,1-2H3,(H2,28,30)
InChIKeyMDYPIOWKGUZSBN-UHFFFAOYSA-N
MW482.50 g/mol
LogP6.00
Rot. Bonds9

About 6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide

6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide (PubChem CID 67322906) has the molecular formula C23H22F4N2O3S and a molecular weight of 482.50 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide
PubChem CID67322906
Molecular FormulaC23H22F4N2O3S
Molecular Weight482.50 g/mol
Exact Mass482.13
IUPAC Name6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide
SMILESCC(C)(CC(CCC(N)=O)c1ccc(C(=O)C(F)(F)F)s1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H22F4N2O3S/c1-22(2,18-12-32-21(29-18)13-3-6-15(24)7-4-13)11-14(5-10-19(28)30)16-8-9-17(33-16)20(31)23(25,26)27/h3-4,6-9,12,14H,5,10-11H2,1-2H3,(H2,28,30)
InChIKeyMDYPIOWKGUZSBN-UHFFFAOYSA-N
XLogP6.00
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide?
The IUPAC name of 6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide (CID 67322906) is 6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide.
What is the SMILES notation for 6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide?
The canonical SMILES for 6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide is CC(C)(CC(CCC(N)=O)c1ccc(C(=O)C(F)(F)F)s1)c1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide?
The InChIKey is MDYPIOWKGUZSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O3S/c1-22(2,18-12-32-21(29-18)13-3-6-15(24)7-4-13)11-14(5-10-19(28)30)16-8-9-17(33-16)20(31)23(25,26)27/h3-4,6-9,12,14H,5,10-11H2,1-2H3,(H2,28,30).
What are the key properties of 6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide?
6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide has a molecular weight of 482.50 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-methyl-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]heptanamide is sourced from PubChem (CID 67322906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).