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

C26H25F6N3O4 — CID 22220984

IUPACN-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(C(F)(F)F)cc1)NC1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F3N3O2.C2HF3O2/c25-24(26,27)20-9-6-18(7-10-20)23-19(14-28-32-23)8-11-22(31)29-21-12-13-30(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,29,31);(H,6,7)
InChIKeyWAXBHCHKMFQYIO-UHFFFAOYSA-N
MW557.49 g/mol
LogP5.32
Rot. Bonds7

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

N-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 22220984) has the molecular formula C26H25F6N3O4 and a molecular weight of 557.49 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID22220984
Molecular FormulaC26H25F6N3O4
Molecular Weight557.49 g/mol
Exact Mass557.17
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(C(F)(F)F)cc1)NC1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24F3N3O2.C2HF3O2/c25-24(26,27)20-9-6-18(7-10-20)23-19(14-28-32-23)8-11-22(31)29-21-12-13-30(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,29,31);(H,6,7)
InChIKeyWAXBHCHKMFQYIO-UHFFFAOYSA-N
XLogP5.32
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 55.32
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-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 22220984) is N-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(C(F)(F)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-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is WAXBHCHKMFQYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2.C2HF3O2/c25-24(26,27)20-9-6-18(7-10-20)23-19(14-28-32-23)8-11-22(31)29-21-12-13-30(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,29,31);(H,6,7).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.49 g/mol, XLogP of 5.32, 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-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22220984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).