1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one

C21H27F3N2O2 — CID 155658944

IUPAC1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)C3CCC(F)(F)CC3)CC2)c(F)c1
InChIInChI=1S/C21H27F3N2O2/c1-2-3-19(27)16-4-5-18(17(22)14-16)25-10-12-26(13-11-25)20(28)15-6-8-21(23,24)9-7-15/h4-5,14-15H,2-3,6-13H2,1H3
InChIKeyZFWCAVQENALRGE-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.28
Rot. Bonds5

About 1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one

1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one (PubChem CID 155658944) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
PubChem CID155658944
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)C3CCC(F)(F)CC3)CC2)c(F)c1
InChIInChI=1S/C21H27F3N2O2/c1-2-3-19(27)16-4-5-18(17(22)14-16)25-10-12-26(13-11-25)20(28)15-6-8-21(23,24)9-7-15/h4-5,14-15H,2-3,6-13H2,1H3
InChIKeyZFWCAVQENALRGE-UHFFFAOYSA-N
XLogP4.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
CID 176582674
1-[4-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155
1-(3-fluoro-4-morpholin-4-ylphenyl)butan-1-one
CID 723653
4-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]piperidine-1-sulfonamide
CID 43056183
1-[4-[4-(cyclohex-3-ene-1-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 17448030
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
6-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 166262357
1-[3-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]propan-1-one
CID 609748
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one
CID 91447170
2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 110366432
1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one
CID 1282871
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
The IUPAC name of 1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one (CID 155658944) is 1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
The canonical SMILES for 1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one is CCCC(=O)c1ccc(N2CCN(C(=O)C3CCC(F)(F)CC3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
The InChIKey is ZFWCAVQENALRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-2-3-19(27)16-4-5-18(17(22)14-16)25-10-12-26(13-11-25)20(28)15-6-8-21(23,24)9-7-15/h4-5,14-15H,2-3,6-13H2,1H3.
What are the key properties of 1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one has a molecular weight of 396.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4,4-difluorocyclohexanecarbonyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one is sourced from PubChem (CID 155658944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).