N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C28H30F2N2O2 — CID 10183297

IUPACN-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)c1
InChIInChI=1S/C28H30F2N2O2/c1-19(2)28(33)31-23-5-3-4-22(16-23)21-12-14-32(15-13-21)18-20-6-8-24(9-7-20)34-25-10-11-26(29)27(30)17-25/h3-11,16-17,19,21H,12-15,18H2,1-2H3,(H,31,33)
InChIKeyMJDBJIACJNGVIM-UHFFFAOYSA-N
MW464.56 g/mol
LogP6.73
Rot. Bonds7

About N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 10183297) has the molecular formula C28H30F2N2O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID10183297
Molecular FormulaC28H30F2N2O2
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC NameN-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)c1
InChIInChI=1S/C28H30F2N2O2/c1-19(2)28(33)31-23-5-3-4-22(16-23)21-12-14-32(15-13-21)18-20-6-8-24(9-7-20)34-25-10-11-26(29)27(30)17-25/h3-11,16-17,19,21H,12-15,18H2,1-2H3,(H,31,33)
InChIKeyMJDBJIACJNGVIM-UHFFFAOYSA-N
XLogP6.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 10183297) is N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)c1.
What is the InChIKey of N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is MJDBJIACJNGVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O2/c1-19(2)28(33)31-23-5-3-4-22(16-23)21-12-14-32(15-13-21)18-20-6-8-24(9-7-20)34-25-10-11-26(29)27(30)17-25/h3-11,16-17,19,21H,12-15,18H2,1-2H3,(H,31,33).
What are the key properties of N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 464.56 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 10183297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).