4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one

C22H29FN4O3 — CID 118767993

IUPAC4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
SMILESCCc1cc(CN2CCC(N3CC(COc4ccc(F)cc4)OCC3=O)CC2)[nH]n1
InChIInChI=1S/C22H29FN4O3/c1-2-17-11-18(25-24-17)12-26-9-7-19(8-10-26)27-13-21(30-15-22(27)28)14-29-20-5-3-16(23)4-6-20/h3-6,11,19,21H,2,7-10,12-15H2,1H3,(H,24,25)
InChIKeyWPUZGCVBPYYGCN-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.38
Rot. Bonds7

About 4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one

4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one (PubChem CID 118767993) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one.

Molecular Properties

Compound Name4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
PubChem CID118767993
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one
SMILESCCc1cc(CN2CCC(N3CC(COc4ccc(F)cc4)OCC3=O)CC2)[nH]n1
InChIInChI=1S/C22H29FN4O3/c1-2-17-11-18(25-24-17)12-26-9-7-19(8-10-26)27-13-21(30-15-22(27)28)14-29-20-5-3-16(23)4-6-20/h3-6,11,19,21H,2,7-10,12-15H2,1H3,(H,24,25)
InChIKeyWPUZGCVBPYYGCN-UHFFFAOYSA-N
XLogP2.38
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one?
The IUPAC name of 4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one (CID 118767993) is 4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one.
What is the SMILES notation for 4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one?
The canonical SMILES for 4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one is CCc1cc(CN2CCC(N3CC(COc4ccc(F)cc4)OCC3=O)CC2)[nH]n1.
What is the InChIKey of 4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one?
The InChIKey is WPUZGCVBPYYGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-2-17-11-18(25-24-17)12-26-9-7-19(8-10-26)27-13-21(30-15-22(27)28)14-29-20-5-3-16(23)4-6-20/h3-6,11,19,21H,2,7-10,12-15H2,1H3,(H,24,25).
What are the key properties of 4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one?
4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one has a molecular weight of 416.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]-6-[(4-fluorophenoxy)methyl]morpholin-3-one is sourced from PubChem (CID 118767993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).