1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione

C22H23F2NO3S — CID 55747786

IUPAC1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)c(C)s1
InChIInChI=1S/C22H23F2NO3S/c1-13-11-17(14(2)29-13)20(26)5-6-21(27)25-9-7-15(8-10-25)22(28)18-12-16(23)3-4-19(18)24/h3-4,11-12,15H,5-10H2,1-2H3
InChIKeyWNCHKBBPBXJCNX-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.73
Rot. Bonds6

About 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione

1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione (PubChem CID 55747786) has the molecular formula C22H23F2NO3S and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
PubChem CID55747786
Molecular FormulaC22H23F2NO3S
Molecular Weight419.49 g/mol
Exact Mass419.14
IUPAC Name1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)c(C)s1
InChIInChI=1S/C22H23F2NO3S/c1-13-11-17(14(2)29-13)20(26)5-6-21(27)25-9-7-15(8-10-25)22(28)18-12-16(23)3-4-19(18)24/h3-4,11-12,15H,5-10H2,1-2H3
InChIKeyWNCHKBBPBXJCNX-UHFFFAOYSA-N
XLogP4.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 78782624
1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
CID 119645963
1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea
CID 55964394
(E)-1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 55747979
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 4808103
4-[2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511454
N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
CID 55845210
(2,5-difluorophenyl)-(4-methylcyclohexyl)methanone
CID 55120292
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 55845220
(2,5-difluorophenyl)-[1-(furan-3-carbonyl)piperidin-4-yl]methanone
CID 51082686
3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid
CID 120689666
7-[[4-(2,5-difluorobenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47056139

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione (CID 55747786) is 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione is Cc1cc(C(=O)CCC(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)c(C)s1.
What is the InChIKey of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The InChIKey is WNCHKBBPBXJCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO3S/c1-13-11-17(14(2)29-13)20(26)5-6-21(27)25-9-7-15(8-10-25)22(28)18-12-16(23)3-4-19(18)24/h3-4,11-12,15H,5-10H2,1-2H3.
What are the key properties of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione has a molecular weight of 419.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione is sourced from PubChem (CID 55747786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).