N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline

C27H29F3N2O — CID 13060437

IUPACN-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline
SMILESFC(F)(F)c1cccc(OC2CCN(CCCN(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H29F3N2O/c28-27(29,30)22-9-7-14-26(21-22)33-25-15-19-31(20-16-25)17-8-18-32(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-7,9-14,21,25H,8,15-20H2
InChIKeyGCWUHEPUGOCMTE-UHFFFAOYSA-N
MW454.54 g/mol
LogP6.78
Rot. Bonds8

About N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline

N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline (PubChem CID 13060437) has the molecular formula C27H29F3N2O and a molecular weight of 454.54 g/mol. Its IUPAC name is N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline.

Molecular Properties

Compound NameN-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline
PubChem CID13060437
Molecular FormulaC27H29F3N2O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC NameN-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline
SMILESFC(F)(F)c1cccc(OC2CCN(CCCN(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C27H29F3N2O/c28-27(29,30)22-9-7-14-26(21-22)33-25-15-19-31(20-16-25)17-8-18-32(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-7,9-14,21,25H,8,15-20H2
InChIKeyGCWUHEPUGOCMTE-UHFFFAOYSA-N
XLogP6.78
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline?
The IUPAC name of N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline (CID 13060437) is N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline.
What is the SMILES notation for N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline?
The canonical SMILES for N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline is FC(F)(F)c1cccc(OC2CCN(CCCN(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline?
The InChIKey is GCWUHEPUGOCMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O/c28-27(29,30)22-9-7-14-26(21-22)33-25-15-19-31(20-16-25)17-8-18-32(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-7,9-14,21,25H,8,15-20H2.
What are the key properties of N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline?
N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline has a molecular weight of 454.54 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[3-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propyl]aniline is sourced from PubChem (CID 13060437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).