3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile

C18H22F2N4O — CID 51101953

IUPAC3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCN1CCN(C(=O)C2CCN(c3c(F)cc(C#N)cc3F)CC2)CC1
InChIInChI=1S/C18H22F2N4O/c1-22-6-8-24(9-7-22)18(25)14-2-4-23(5-3-14)17-15(19)10-13(12-21)11-16(17)20/h10-11,14H,2-9H2,1H3
InChIKeyTXWCSSGZDLBZLU-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.83
Rot. Bonds2

About 3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile

3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile (PubChem CID 51101953) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
PubChem CID51101953
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCN1CCN(C(=O)C2CCN(c3c(F)cc(C#N)cc3F)CC2)CC1
InChIInChI=1S/C18H22F2N4O/c1-22-6-8-24(9-7-22)18(25)14-2-4-23(5-3-14)17-15(19)10-13(12-21)11-16(17)20/h10-11,14H,2-9H2,1H3
InChIKeyTXWCSSGZDLBZLU-UHFFFAOYSA-N
XLogP1.83
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyano-2,6-difluorophenyl)-N-ethylpiperidine-4-carboxamide
CID 167966784
2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 56815301
3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 78988221
3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 81285282
ethyl 4-(4-cyano-2,6-difluorophenyl)piperazine-1-carboxylate
CID 60602596
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
1-(4-cyano-2,6-difluorophenyl)-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 47089927
4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 94817550
3,5-difluoro-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]benzonitrile
CID 51101987
4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile
CID 11440197
3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 51101924
cyclopropyl-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
CID 113081215

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile (CID 51101953) is 3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile is CN1CCN(C(=O)C2CCN(c3c(F)cc(C#N)cc3F)CC2)CC1.
What is the InChIKey of 3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile?
The InChIKey is TXWCSSGZDLBZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-22-6-8-24(9-7-22)18(25)14-2-4-23(5-3-14)17-15(19)10-13(12-21)11-16(17)20/h10-11,14H,2-9H2,1H3.
What are the key properties of 3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile?
3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile has a molecular weight of 348.40 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 51101953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).