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

C21H18F4N2O3S — CID 53311818

IUPACN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide
SMILESO=C(CCCc1ccc(C(=O)C(F)(F)F)s1)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H18F4N2O3S/c22-14-6-4-13(5-7-14)20-27-15(12-30-20)10-11-26-18(28)3-1-2-16-8-9-17(31-16)19(29)21(23,24)25/h4-9,12H,1-3,10-11H2,(H,26,28)
InChIKeyIQOKBAQIQSOVQA-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.97
Rot. Bonds9

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

N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide (PubChem CID 53311818) has the molecular formula C21H18F4N2O3S and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide
PubChem CID53311818
Molecular FormulaC21H18F4N2O3S
Molecular Weight454.45 g/mol
Exact Mass454.10
IUPAC NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide
SMILESO=C(CCCc1ccc(C(=O)C(F)(F)F)s1)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H18F4N2O3S/c22-14-6-4-13(5-7-14)20-27-15(12-30-20)10-11-26-18(28)3-1-2-16-8-9-17(31-16)19(29)21(23,24)25/h4-9,12H,1-3,10-11H2,(H,26,28)
InChIKeyIQOKBAQIQSOVQA-UHFFFAOYSA-N
XLogP4.97
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.97
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]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
The IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide (CID 53311818) is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-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]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide is O=C(CCCc1ccc(C(=O)C(F)(F)F)s1)NCCc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
The InChIKey is IQOKBAQIQSOVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O3S/c22-14-6-4-13(5-7-14)20-27-15(12-30-20)10-11-26-18(28)3-1-2-16-8-9-17(31-16)19(29)21(23,24)25/h4-9,12H,1-3,10-11H2,(H,26,28).
What are the key properties of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide?
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide has a molecular weight of 454.45 g/mol, XLogP of 4.97, 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]ethyl]-4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanamide is sourced from PubChem (CID 53311818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).