3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C28H31F3N4O2 — CID 134147124

IUPAC3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCOCCN1CCN(c2ncccc2-c2ccccc2)CC1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N4O2/c29-28(30,31)24-10-8-22(9-11-24)21-33-26(36)12-19-37-20-18-34-14-16-35(17-15-34)27-25(7-4-13-32-27)23-5-2-1-3-6-23/h1-11,13H,12,14-21H2,(H,33,36)
InChIKeyHPLCRGYHYQJALL-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.61
Rot. Bonds10

About 3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 134147124) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID134147124
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCOCCN1CCN(c2ncccc2-c2ccccc2)CC1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N4O2/c29-28(30,31)24-10-8-22(9-11-24)21-33-26(36)12-19-37-20-18-34-14-16-35(17-15-34)27-25(7-4-13-32-27)23-5-2-1-3-6-23/h1-11,13H,12,14-21H2,(H,33,36)
InChIKeyHPLCRGYHYQJALL-UHFFFAOYSA-N
XLogP4.61
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 134147124) is 3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is O=C(CCOCCN1CCN(c2ncccc2-c2ccccc2)CC1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is HPLCRGYHYQJALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c29-28(30,31)24-10-8-22(9-11-24)21-33-26(36)12-19-37-20-18-34-14-16-35(17-15-34)27-25(7-4-13-32-27)23-5-2-1-3-6-23/h1-11,13H,12,14-21H2,(H,33,36).
What are the key properties of 3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 512.58 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 134147124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).