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

C23H22F4N2O3S — CID 53311817

IUPACN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide
SMILESCC(C)(CNC(=O)CCCc1ccc(C(=O)C(F)(F)F)s1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H22F4N2O3S/c1-22(2,18-12-32-21(29-18)14-6-8-15(24)9-7-14)13-28-19(30)5-3-4-16-10-11-17(33-16)20(31)23(25,26)27/h6-12H,3-5,13H2,1-2H3,(H,28,30)
InChIKeyMFLORAZXPJZSTC-UHFFFAOYSA-N
MW482.50 g/mol
LogP5.70
Rot. Bonds9

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

N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide (PubChem CID 53311817) has the molecular formula C23H22F4N2O3S and a molecular weight of 482.50 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide
PubChem CID53311817
Molecular FormulaC23H22F4N2O3S
Molecular Weight482.50 g/mol
Exact Mass482.13
IUPAC NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide
SMILESCC(C)(CNC(=O)CCCc1ccc(C(=O)C(F)(F)F)s1)c1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H22F4N2O3S/c1-22(2,18-12-32-21(29-18)14-6-8-15(24)9-7-14)13-28-19(30)5-3-4-16-10-11-17(33-16)20(31)23(25,26)27/h6-12H,3-5,13H2,1-2H3,(H,28,30)
InChIKeyMFLORAZXPJZSTC-UHFFFAOYSA-N
XLogP5.70
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.70
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]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
The IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide (CID 53311817) is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide.
What is the SMILES notation for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide is CC(C)(CNC(=O)CCCc1ccc(C(=O)C(F)(F)F)s1)c1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
The InChIKey is MFLORAZXPJZSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O3S/c1-22(2,18-12-32-21(29-18)14-6-8-15(24)9-7-14)13-28-19(30)5-3-4-16-10-11-17(33-16)20(31)23(25,26)27/h6-12H,3-5,13H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide has a molecular weight of 482.50 g/mol, XLogP of 5.70, 9 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]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide is sourced from PubChem (CID 53311817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).