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

C29H32F3N3O2 — CID 74538690

IUPAC3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCOCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32F3N3O2/c30-29(31,32)25-12-10-23(11-13-25)22-33-28(36)14-20-37-21-19-34-15-17-35(18-16-34)27-9-5-4-8-26(27)24-6-2-1-3-7-24/h1-13H,14-22H2,(H,33,36)
InChIKeyQTJOTCJDWHZQTO-UHFFFAOYSA-N
MW511.59 g/mol
LogP5.22
Rot. Bonds10

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

3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 74538690) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID74538690
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCOCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H32F3N3O2/c30-29(31,32)25-12-10-23(11-13-25)22-33-28(36)14-20-37-21-19-34-15-17-35(18-16-34)27-9-5-4-8-26(27)24-6-2-1-3-7-24/h1-13H,14-22H2,(H,33,36)
InChIKeyQTJOTCJDWHZQTO-UHFFFAOYSA-N
XLogP5.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 74538690) is 3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is O=C(CCOCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is QTJOTCJDWHZQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c30-29(31,32)25-12-10-23(11-13-25)22-33-28(36)14-20-37-21-19-34-15-17-35(18-16-34)27-9-5-4-8-26(27)24-6-2-1-3-7-24/h1-13H,14-22H2,(H,33,36).
What are the key properties of 3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 511.59 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 74538690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).