3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline

C26H27F3N2O — CID 24782656

IUPAC3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
SMILESNc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H27F3N2O/c27-26(28,29)23-14-19(13-21(15-23)20-5-4-8-24(30)16-20)17-32-18-25(9-11-31-12-10-25)22-6-2-1-3-7-22/h1-8,13-16,31H,9-12,17-18,30H2
InChIKeyVZJOKDIQHUXBEA-UHFFFAOYSA-N
MW440.51 g/mol
LogP5.79
Rot. Bonds6

About 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline

3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline (PubChem CID 24782656) has the molecular formula C26H27F3N2O and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
PubChem CID24782656
Molecular FormulaC26H27F3N2O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
SMILESNc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H27F3N2O/c27-26(28,29)23-14-19(13-21(15-23)20-5-4-8-24(30)16-20)17-32-18-25(9-11-31-12-10-25)22-6-2-1-3-7-22/h1-8,13-16,31H,9-12,17-18,30H2
InChIKeyVZJOKDIQHUXBEA-UHFFFAOYSA-N
XLogP5.79
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline (CID 24782656) is 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline is Nc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
The InChIKey is VZJOKDIQHUXBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O/c27-26(28,29)23-14-19(13-21(15-23)20-5-4-8-24(30)16-20)17-32-18-25(9-11-31-12-10-25)22-6-2-1-3-7-22/h1-8,13-16,31H,9-12,17-18,30H2.
What are the key properties of 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline has a molecular weight of 440.51 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 24782656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).