4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile

C20H18F3N3O — CID 17067347

IUPAC4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile
SMILESCc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3C)CC2)c(F)cc1C#N
InChIInChI=1S/C20H18F3N3O/c1-12-8-19(18(23)9-14(12)11-24)25-3-5-26(6-4-25)20(27)15-10-17(22)16(21)7-13(15)2/h7-10H,3-6H2,1-2H3
InChIKeyPFLKVNRZMYVJLM-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.55
Rot. Bonds2

About 4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile

4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile (PubChem CID 17067347) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile
PubChem CID17067347
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile
SMILESCc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3C)CC2)c(F)cc1C#N
InChIInChI=1S/C20H18F3N3O/c1-12-8-19(18(23)9-14(12)11-24)25-3-5-26(6-4-25)20(27)15-10-17(22)16(21)7-13(15)2/h7-10H,3-6H2,1-2H3
InChIKeyPFLKVNRZMYVJLM-UHFFFAOYSA-N
XLogP3.55
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1037110
1-[5-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1152757
2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
CID 134498820
1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone
CID 5207021
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
(4,5-difluoro-2-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 593464
1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one
CID 1339605
1-[5-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 975790
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethanone
CID 775594
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile?
The IUPAC name of 4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile (CID 17067347) is 4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile?
The canonical SMILES for 4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile is Cc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3C)CC2)c(F)cc1C#N.
What is the InChIKey of 4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile?
The InChIKey is PFLKVNRZMYVJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-12-8-19(18(23)9-14(12)11-24)25-3-5-26(6-4-25)20(27)15-10-17(22)16(21)7-13(15)2/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile?
4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile has a molecular weight of 373.38 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,5-difluoro-2-methylbenzoyl)piperazin-1-yl]-5-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 17067347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).