N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide

C28H31F3N4O3 — CID 169271078

IUPACN,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cncc(O)c4)c3)CC2)cc1
InChIInChI=1S/C28H31F3N4O3/c1-3-34(4-2)27(37)21-5-7-24(8-6-21)35-11-9-33(10-12-35)19-20-13-22(23-15-25(36)18-32-17-23)16-26(14-20)38-28(29,30)31/h5-8,13-18,36H,3-4,9-12,19H2,1-2H3
InChIKeyYPUCQSKDKYJDSH-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.16
Rot. Bonds8

About N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide

N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169271078) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID169271078
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC NameN,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cncc(O)c4)c3)CC2)cc1
InChIInChI=1S/C28H31F3N4O3/c1-3-34(4-2)27(37)21-5-7-24(8-6-21)35-11-9-33(10-12-35)19-20-13-22(23-15-25(36)18-32-17-23)16-26(14-20)38-28(29,30)31/h5-8,13-18,36H,3-4,9-12,19H2,1-2H3
InChIKeyYPUCQSKDKYJDSH-UHFFFAOYSA-N
XLogP5.16
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide (CID 169271078) is N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide is CCN(CC)C(=O)c1ccc(N2CCN(Cc3cc(OC(F)(F)F)cc(-c4cncc(O)c4)c3)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is YPUCQSKDKYJDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-3-34(4-2)27(37)21-5-7-24(8-6-21)35-11-9-33(10-12-35)19-20-13-22(23-15-25(36)18-32-17-23)16-26(14-20)38-28(29,30)31/h5-8,13-18,36H,3-4,9-12,19H2,1-2H3.
What are the key properties of N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide?
N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 528.58 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).