3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

C23H28F2N2O3 — CID 78848378

IUPAC3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCCOc1ccc(CN2CCN(C(=O)CCc3ccc(OC(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H28F2N2O3/c1-2-29-20-8-5-19(6-9-20)17-26-13-15-27(16-14-26)22(28)12-7-18-3-10-21(11-4-18)30-23(24)25/h3-6,8-11,23H,2,7,12-17H2,1H3
InChIKeyQCQDSTJZUDIHJA-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.96
Rot. Bonds9

About 3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 78848378) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID78848378
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCCOc1ccc(CN2CCN(C(=O)CCc3ccc(OC(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H28F2N2O3/c1-2-29-20-8-5-19(6-9-20)17-26-13-15-27(16-14-26)22(28)12-7-18-3-10-21(11-4-18)30-23(24)25/h3-6,8-11,23H,2,7,12-17H2,1H3
InChIKeyQCQDSTJZUDIHJA-UHFFFAOYSA-N
XLogP3.96
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78848328
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 55460883
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
CID 78848368
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
3-(4-ethoxyphenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 67299157
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
3-cyclopentyl-1-[4-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperazin-1-yl]propan-1-one
CID 78851506
1-(difluoromethoxy)-4-[2-(4-ethoxyphenyl)ethyl]benzene
CID 19436101
1-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119166789
3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119545666
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
3-[4-(difluoromethoxy)phenyl]-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119491882

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 78848378) is 3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is CCOc1ccc(CN2CCN(C(=O)CCc3ccc(OC(F)F)cc3)CC2)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is QCQDSTJZUDIHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-2-29-20-8-5-19(6-9-20)17-26-13-15-27(16-14-26)22(28)12-7-18-3-10-21(11-4-18)30-23(24)25/h3-6,8-11,23H,2,7,12-17H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 418.48 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 78848378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).