1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one

C21H20F4N2O3 — CID 78853159

IUPAC1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)F)cc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H20F4N2O3/c22-17-7-4-15(13-18(17)23)20(29)27-11-9-26(10-12-27)19(28)8-3-14-1-5-16(6-2-14)30-21(24)25/h1-2,4-7,13,21H,3,8-12H2
InChIKeyFCKXWIDTUZZASD-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.48
Rot. Bonds6

About 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one

1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one (PubChem CID 78853159) has the molecular formula C21H20F4N2O3 and a molecular weight of 424.39 g/mol. Its IUPAC name is 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
PubChem CID78853159
Molecular FormulaC21H20F4N2O3
Molecular Weight424.39 g/mol
Exact Mass424.14
IUPAC Name1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)F)cc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H20F4N2O3/c22-17-7-4-15(13-18(17)23)20(29)27-11-9-26(10-12-27)19(28)8-3-14-1-5-16(6-2-14)30-21(24)25/h1-2,4-7,13,21H,3,8-12H2
InChIKeyFCKXWIDTUZZASD-UHFFFAOYSA-N
XLogP3.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119166789
3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78848328
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
CID 78848368
3-cyclopentyl-1-[4-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperazin-1-yl]propan-1-one
CID 78851506
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 55556424
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78848378
4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
CID 119184995
3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119545666
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32523207
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 33138783
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one (CID 78853159) is 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one is O=C(CCc1ccc(OC(F)F)cc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one?
The InChIKey is FCKXWIDTUZZASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O3/c22-17-7-4-15(13-18(17)23)20(29)27-11-9-26(10-12-27)19(28)8-3-14-1-5-16(6-2-14)30-21(24)25/h1-2,4-7,13,21H,3,8-12H2.
What are the key properties of 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one?
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one has a molecular weight of 424.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 78853159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).