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

C21H25F4N3O4 — CID 22221387

IUPAC3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)NCCN1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3O2.C2HF3O2/c20-17-7-4-15(5-8-17)19-16(14-22-25-19)6-9-18(24)21-10-13-23-11-2-1-3-12-23;3-2(4,5)1(6)7/h4-5,7-8,14H,1-3,6,9-13H2,(H,21,24);(H,6,7)
InChIKeyMXJAYDSJPBNQNQ-UHFFFAOYSA-N
MW459.44 g/mol
LogP3.65
Rot. Bonds7

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

3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 22221387) has the molecular formula C21H25F4N3O4 and a molecular weight of 459.44 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID22221387
Molecular FormulaC21H25F4N3O4
Molecular Weight459.44 g/mol
Exact Mass459.18
IUPAC Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)NCCN1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3O2.C2HF3O2/c20-17-7-4-15(5-8-17)19-16(14-22-25-19)6-9-18(24)21-10-13-23-11-2-1-3-12-23;3-2(4,5)1(6)7/h4-5,7-8,14H,1-3,6,9-13H2,(H,21,24);(H,6,7)
InChIKeyMXJAYDSJPBNQNQ-UHFFFAOYSA-N
XLogP3.65
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 22221388
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 22221198
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 22221415
N-(4-benzylpiperazin-1-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22221461
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 22221481
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 22221075
N-(2-pyridin-3-ylethyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 22221397
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 22221309
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 22221453
3-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 22221046
5-[3-[2-(azepan-1-yl)ethylamino]-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354640
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 139920480

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid (CID 22221387) is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(F)cc1)NCCN1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MXJAYDSJPBNQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2.C2HF3O2/c20-17-7-4-15(5-8-17)19-16(14-22-25-19)6-9-18(24)21-10-13-23-11-2-1-3-12-23;3-2(4,5)1(6)7/h4-5,7-8,14H,1-3,6,9-13H2,(H,21,24);(H,6,7).
What are the key properties of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid?
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-piperidin-1-ylethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22221387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).