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

C22H25F3N2O3 — CID 78848328

IUPAC3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CCc3ccc(OC(F)F)cc3)CC2)cc1F
InChIInChI=1S/C22H25F3N2O3/c1-29-20-8-4-17(14-19(20)23)15-26-10-12-27(13-11-26)21(28)9-5-16-2-6-18(7-3-16)30-22(24)25/h2-4,6-8,14,22H,5,9-13,15H2,1H3
InChIKeyVYBUVKOOZRKADJ-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.71
Rot. Bonds8

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

3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 78848328) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID78848328
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CCc3ccc(OC(F)F)cc3)CC2)cc1F
InChIInChI=1S/C22H25F3N2O3/c1-29-20-8-4-17(14-19(20)23)15-26-10-12-27(13-11-26)21(28)9-5-16-2-6-18(7-3-16)30-22(24)25/h2-4,6-8,14,22H,5,9-13,15H2,1H3
InChIKeyVYBUVKOOZRKADJ-UHFFFAOYSA-N
XLogP3.71
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78848378
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 46422062
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 55372151
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 18115926
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
CID 78848368
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
CID 78853159
(2-fluoro-4-methoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 32966118
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
N-butan-2-yl-2-[4-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperazin-1-yl]acetamide
CID 134043909

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 78848328) is 3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one is COc1ccc(CN2CCN(C(=O)CCc3ccc(OC(F)F)cc3)CC2)cc1F.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is VYBUVKOOZRKADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-29-20-8-4-17(14-19(20)23)15-26-10-12-27(13-11-26)21(28)9-5-16-2-6-18(7-3-16)30-22(24)25/h2-4,6-8,14,22H,5,9-13,15H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 422.45 g/mol, XLogP of 3.71, 8 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-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 78848328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).