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

C23H27F4N3O4 — CID 22220970

IUPAC3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)N1CCC(N2CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26FN3O2.C2HF3O2/c22-18-6-3-16(4-7-18)21-17(15-23-27-21)5-8-20(26)25-13-9-19(10-14-25)24-11-1-2-12-24;3-2(4,5)1(6)7/h3-4,6-7,15,19H,1-2,5,8-14H2;(H,6,7)
InChIKeyLHKQHWDMEGJOPP-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.13
Rot. Bonds5

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

3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 22220970) has the molecular formula C23H27F4N3O4 and a molecular weight of 485.48 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-pyrrolidin-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-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID22220970
Molecular FormulaC23H27F4N3O4
Molecular Weight485.48 g/mol
Exact Mass485.19
IUPAC Name3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(F)cc1)N1CCC(N2CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26FN3O2.C2HF3O2/c22-18-6-3-16(4-7-18)21-17(15-23-27-21)5-8-20(26)25-13-9-19(10-14-25)24-11-1-2-12-24;3-2(4,5)1(6)7/h3-4,6-7,15,19H,1-2,5,8-14H2;(H,6,7)
InChIKeyLHKQHWDMEGJOPP-UHFFFAOYSA-N
XLogP4.13
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-pyrrolidin-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-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid (CID 22220970) is 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(F)cc1)N1CCC(N2CCCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LHKQHWDMEGJOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2.C2HF3O2/c22-18-6-3-16(4-7-18)21-17(15-23-27-21)5-8-20(26)25-13-9-19(10-14-25)24-11-1-2-12-24;3-2(4,5)1(6)7/h3-4,6-7,15,19H,1-2,5,8-14H2;(H,6,7).
What are the key properties of 3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 485.48 g/mol, XLogP of 4.13, 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-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22220970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).