4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine

C29H32F3N3O2 — CID 24785711

IUPAC4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine
SMILESFC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccc(N3CCOCC3)nc2)c1
InChIInChI=1S/C29H32F3N3O2/c30-29(31,32)26-17-22(20-37-21-28(8-10-33-11-9-28)25-4-2-1-3-5-25)16-24(18-26)23-6-7-27(34-19-23)35-12-14-36-15-13-35/h1-7,16-19,33H,8-15,20-21H2
InChIKeyXBUYJGGXPBTVAY-UHFFFAOYSA-N
MW511.59 g/mol
LogP5.44
Rot. Bonds7

About 4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine

4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine (PubChem CID 24785711) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine
PubChem CID24785711
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine
SMILESFC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccc(N3CCOCC3)nc2)c1
InChIInChI=1S/C29H32F3N3O2/c30-29(31,32)26-17-22(20-37-21-28(8-10-33-11-9-28)25-4-2-1-3-5-25)16-24(18-26)23-6-7-27(34-19-23)35-12-14-36-15-13-35/h1-7,16-19,33H,8-15,20-21H2
InChIKeyXBUYJGGXPBTVAY-UHFFFAOYSA-N
XLogP5.44
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine (CID 24785711) is 4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine is FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(-c2ccc(N3CCOCC3)nc2)c1.
What is the InChIKey of 4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine?
The InChIKey is XBUYJGGXPBTVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c30-29(31,32)26-17-22(20-37-21-28(8-10-33-11-9-28)25-4-2-1-3-5-25)16-24(18-26)23-6-7-27(34-19-23)35-12-14-36-15-13-35/h1-7,16-19,33H,8-15,20-21H2.
What are the key properties of 4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine?
4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine has a molecular weight of 511.59 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]morpholine is sourced from PubChem (CID 24785711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).