N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid

C25H25F4N3O4 — CID 22220945

IUPACN-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)NC1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN3O2.C2HF3O2/c24-20-9-6-18(7-10-20)23-19(14-25-29-23)8-11-22(28)26-21-12-13-27(16-21)15-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-7,9-10,14,21H,8,11-13,15-16H2,(H,26,28);(H,6,7)
InChIKeyGFVTXUSDUIZPGP-UHFFFAOYSA-N
MW507.48 g/mol
LogP4.44
Rot. Bonds7

About N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 22220945) has the molecular formula C25H25F4N3O4 and a molecular weight of 507.48 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID22220945
Molecular FormulaC25H25F4N3O4
Molecular Weight507.48 g/mol
Exact Mass507.18
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)NC1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN3O2.C2HF3O2/c24-20-9-6-18(7-10-20)23-19(14-25-29-23)8-11-22(28)26-21-12-13-27(16-21)15-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-7,9-10,14,21H,8,11-13,15-16H2,(H,26,28);(H,6,7)
InChIKeyGFVTXUSDUIZPGP-UHFFFAOYSA-N
XLogP4.44
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 22220945) is N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(F)cc1)NC1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GFVTXUSDUIZPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2.C2HF3O2/c24-20-9-6-18(7-10-20)23-19(14-25-29-23)8-11-22(28)26-21-12-13-27(16-21)15-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-7,9-10,14,21H,8,11-13,15-16H2,(H,26,28);(H,6,7).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 507.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22220945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).