4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid

C20H23F3N2O4 — CID 22050907

IUPAC4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(OCc2ccccc2)ccn1CC1CCCNC1
InChIInChI=1S/C18H22N2O2.C2HF3O2/c21-18-11-17(22-14-15-5-2-1-3-6-15)8-10-20(18)13-16-7-4-9-19-12-16;3-2(4,5)1(6)7/h1-3,5-6,8,10-11,16,19H,4,7,9,12-14H2;(H,6,7)
InChIKeyMFLIVJYSUXPYEV-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.06
Rot. Bonds5

About 4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid

4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 22050907) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID22050907
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(OCc2ccccc2)ccn1CC1CCCNC1
InChIInChI=1S/C18H22N2O2.C2HF3O2/c21-18-11-17(22-14-15-5-2-1-3-6-15)8-10-20(18)13-16-7-4-9-19-12-16;3-2(4,5)1(6)7/h1-3,5-6,8,10-11,16,19H,4,7,9,12-14H2;(H,6,7)
InChIKeyMFLIVJYSUXPYEV-UHFFFAOYSA-N
XLogP3.06
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid (CID 22050907) is 4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc(OCc2ccccc2)ccn1CC1CCCNC1.
What is the InChIKey of 4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is MFLIVJYSUXPYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.C2HF3O2/c21-18-11-17(22-14-15-5-2-1-3-6-15)8-10-20(18)13-16-7-4-9-19-12-16;3-2(4,5)1(6)7/h1-3,5-6,8,10-11,16,19H,4,7,9,12-14H2;(H,6,7).
What are the key properties of 4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid?
4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 412.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-1-(piperidin-3-ylmethyl)pyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22050907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).