1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone

C23H33FN4O2 — CID 126467415

IUPAC1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1
InChIInChI=1S/C23H33FN4O2/c1-17-20(15-27(3)25-17)14-26(2)22(13-19-7-5-6-8-21(19)24)18-9-11-28(12-10-18)23(29)16-30-4/h5-8,15,18,22H,9-14,16H2,1-4H3
InChIKeyJGIYZYHZKUESGF-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.80
Rot. Bonds8

About 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone

1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 126467415) has the molecular formula C23H33FN4O2 and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
PubChem CID126467415
Molecular FormulaC23H33FN4O2
Molecular Weight416.54 g/mol
Exact Mass416.26
IUPAC Name1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1
InChIInChI=1S/C23H33FN4O2/c1-17-20(15-27(3)25-17)14-26(2)22(13-19-7-5-6-8-21(19)24)18-9-11-28(12-10-18)23(29)16-30-4/h5-8,15,18,22H,9-14,16H2,1-4H3
InChIKeyJGIYZYHZKUESGF-UHFFFAOYSA-N
XLogP2.80
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone (CID 126467415) is 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(C(Cc2ccccc2F)N(C)Cc2cn(C)nc2C)CC1.
What is the InChIKey of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is JGIYZYHZKUESGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O2/c1-17-20(15-27(3)25-17)14-26(2)22(13-19-7-5-6-8-21(19)24)18-9-11-28(12-10-18)23(29)16-30-4/h5-8,15,18,22H,9-14,16H2,1-4H3.
What are the key properties of 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 416.54 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 126467415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).