4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

C21H30FN5O — CID 72930890

IUPAC4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1C1CCN(CCc2cccc(F)c2)CC1
InChIInChI=1S/C21H30FN5O/c1-25-20(16-27-11-13-28-14-12-27)23-24-21(25)18-6-9-26(10-7-18)8-5-17-3-2-4-19(22)15-17/h2-4,15,18H,5-14,16H2,1H3
InChIKeyUBQKWLGXIOEBDF-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.21
Rot. Bonds6

About 4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine

4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 72930890) has the molecular formula C21H30FN5O and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
PubChem CID72930890
Molecular FormulaC21H30FN5O
Molecular Weight387.50 g/mol
Exact Mass387.24
IUPAC Name4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
SMILESCn1c(CN2CCOCC2)nnc1C1CCN(CCc2cccc(F)c2)CC1
InChIInChI=1S/C21H30FN5O/c1-25-20(16-27-11-13-28-14-12-27)23-24-21(25)18-6-9-26(10-7-18)8-5-17-3-2-4-19(22)15-17/h2-4,15,18H,5-14,16H2,1H3
InChIKeyUBQKWLGXIOEBDF-UHFFFAOYSA-N
XLogP2.21
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine (CID 72930890) is 4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is Cn1c(CN2CCOCC2)nnc1C1CCN(CCc2cccc(F)c2)CC1.
What is the InChIKey of 4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
The InChIKey is UBQKWLGXIOEBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O/c1-25-20(16-27-11-13-28-14-12-27)23-24-21(25)18-6-9-26(10-7-18)8-5-17-3-2-4-19(22)15-17/h2-4,15,18H,5-14,16H2,1H3.
What are the key properties of 4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine?
4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 387.50 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 72930890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).