2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide

C29H31F3N2O2 — CID 16756638

IUPAC2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)CC2)c1
InChIInChI=1S/C29H31F3N2O2/c1-20(2)28(35)33-25-9-4-7-23(17-25)22-12-14-34(15-13-22)19-21-6-3-10-26(16-21)36-27-11-5-8-24(18-27)29(30,31)32/h3-11,16-18,20,22H,12-15,19H2,1-2H3,(H,33,35)
InChIKeyRQFGRKWTNDBOJO-UHFFFAOYSA-N
MW496.57 g/mol
LogP7.47
Rot. Bonds7

About 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide

2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide (PubChem CID 16756638) has the molecular formula C29H31F3N2O2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide
PubChem CID16756638
Molecular FormulaC29H31F3N2O2
Molecular Weight496.57 g/mol
Exact Mass496.23
IUPAC Name2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)CC2)c1
InChIInChI=1S/C29H31F3N2O2/c1-20(2)28(35)33-25-9-4-7-23(17-25)22-12-14-34(15-13-22)19-21-6-3-10-26(16-21)36-27-11-5-8-24(18-27)29(30,31)32/h3-11,16-18,20,22H,12-15,19H2,1-2H3,(H,33,35)
InChIKeyRQFGRKWTNDBOJO-UHFFFAOYSA-N
XLogP7.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide (CID 16756638) is 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide is CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)CC2)c1.
What is the InChIKey of 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide?
The InChIKey is RQFGRKWTNDBOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O2/c1-20(2)28(35)33-25-9-4-7-23(17-25)22-12-14-34(15-13-22)19-21-6-3-10-26(16-21)36-27-11-5-8-24(18-27)29(30,31)32/h3-11,16-18,20,22H,12-15,19H2,1-2H3,(H,33,35).
What are the key properties of 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide?
2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide has a molecular weight of 496.57 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 16756638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).