2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile

C18H23FN4O — CID 56815301

IUPAC2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCN1CCN(C(=O)C2CCN(c3cccc(F)c3C#N)CC2)CC1
InChIInChI=1S/C18H23FN4O/c1-21-9-11-23(12-10-21)18(24)14-5-7-22(8-6-14)17-4-2-3-16(19)15(17)13-20/h2-4,14H,5-12H2,1H3
InChIKeyYGVHXJYQTGREFU-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.69
Rot. Bonds2

About 2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile

2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile (PubChem CID 56815301) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
PubChem CID56815301
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCN1CCN(C(=O)C2CCN(c3cccc(F)c3C#N)CC2)CC1
InChIInChI=1S/C18H23FN4O/c1-21-9-11-23(12-10-21)18(24)14-5-7-22(8-6-14)17-4-2-3-16(19)15(17)13-20/h2-4,14H,5-12H2,1H3
InChIKeyYGVHXJYQTGREFU-UHFFFAOYSA-N
XLogP1.69
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-6-fluorobenzonitrile
CID 56812481
2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 47114120
2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile
CID 154786225
3,5-difluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 51101953
2-fluoro-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]benzonitrile
CID 56815421
2-fluoro-6-[3-(morpholine-4-carbonyl)piperidin-1-yl]benzonitrile
CID 47018174
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
(2S)-2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]azepane-1-carboxamide
CID 95336773
2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile
CID 139021546
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile (CID 56815301) is 2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile is CN1CCN(C(=O)C2CCN(c3cccc(F)c3C#N)CC2)CC1.
What is the InChIKey of 2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile?
The InChIKey is YGVHXJYQTGREFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-21-9-11-23(12-10-21)18(24)14-5-7-22(8-6-14)17-4-2-3-16(19)15(17)13-20/h2-4,14H,5-12H2,1H3.
What are the key properties of 2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile?
2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile has a molecular weight of 330.41 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 56815301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).