3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid

C24H29F4N3O4 — CID 22221481

IUPAC3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)N1CCC(N2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28FN3O2.C2HF3O2/c23-19-7-4-17(5-8-19)22-18(16-24-28-22)6-9-21(27)26-14-10-20(11-15-26)25-12-2-1-3-13-25;3-2(4,5)1(6)7/h4-5,7-8,16,20H,1-3,6,9-15H2;(H,6,7)
InChIKeyOTSIKVRAOVODAS-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.52
Rot. Bonds5

About 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid

3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 22221481) has the molecular formula C24H29F4N3O4 and a molecular weight of 499.51 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID22221481
Molecular FormulaC24H29F4N3O4
Molecular Weight499.51 g/mol
Exact Mass499.21
IUPAC Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)N1CCC(N2CCCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28FN3O2.C2HF3O2/c23-19-7-4-17(5-8-19)22-18(16-24-28-22)6-9-21(27)26-14-10-20(11-15-26)25-12-2-1-3-13-25;3-2(4,5)1(6)7/h4-5,7-8,16,20H,1-3,6,9-15H2;(H,6,7)
InChIKeyOTSIKVRAOVODAS-UHFFFAOYSA-N
XLogP4.52
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
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;2,2,2-trifluoroacetic acid
CID 22221387
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 22221011
1-(2,6-dimethylmorpholin-4-yl)-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propan-1-one
CID 22221218
3-[5-(4-bromophenyl)-1,2-oxazol-4-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 22221165
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
1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110667113
2-(4-fluorophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868488
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]-N-(2-piperidin-1-ylethyl)propanamide
CID 22221388
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 22221415
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-(2-pyridin-3-ylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 22221198
N-[(3S)-1-[3-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]propanoyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 87889818

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(F)cc1)N1CCC(N2CCCCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is OTSIKVRAOVODAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2.C2HF3O2/c23-19-7-4-17(5-8-19)22-18(16-24-28-22)6-9-21(27)26-14-10-20(11-15-26)25-12-2-1-3-13-25;3-2(4,5)1(6)7/h4-5,7-8,16,20H,1-3,6,9-15H2;(H,6,7).
What are the key properties of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 499.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 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]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22221481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).