4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine

C23H22F3N3O — CID 127252204

IUPAC4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine
SMILESFC(F)(F)c1cccc(Cc2ccc(C3CN(Cc4cccnc4)CCO3)nc2)c1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)20-5-1-3-17(12-20)11-18-6-7-21(28-14-18)22-16-29(9-10-30-22)15-19-4-2-8-27-13-19/h1-8,12-14,22H,9-11,15-16H2
InChIKeyQXXYJCCSKVSIFN-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.66
Rot. Bonds5

About 4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine

4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine (PubChem CID 127252204) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine
PubChem CID127252204
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine
SMILESFC(F)(F)c1cccc(Cc2ccc(C3CN(Cc4cccnc4)CCO3)nc2)c1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)20-5-1-3-17(12-20)11-18-6-7-21(28-14-18)22-16-29(9-10-30-22)15-19-4-2-8-27-13-19/h1-8,12-14,22H,9-11,15-16H2
InChIKeyQXXYJCCSKVSIFN-UHFFFAOYSA-N
XLogP4.66
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine?
The IUPAC name of 4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine (CID 127252204) is 4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine is FC(F)(F)c1cccc(Cc2ccc(C3CN(Cc4cccnc4)CCO3)nc2)c1.
What is the InChIKey of 4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine?
The InChIKey is QXXYJCCSKVSIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)20-5-1-3-17(12-20)11-18-6-7-21(28-14-18)22-16-29(9-10-30-22)15-19-4-2-8-27-13-19/h1-8,12-14,22H,9-11,15-16H2.
What are the key properties of 4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine?
4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine has a molecular weight of 413.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethyl)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]morpholine is sourced from PubChem (CID 127252204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).