3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile

C27H25F2N5 — CID 143014568

IUPAC3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile
SMILESCN1CCC(CNc2nc3cc(F)c(F)cc3[nH]2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C27H25F2N5/c1-34-11-9-27(10-12-34,17-31-26-32-24-14-22(28)23(29)15-25(24)33-26)21-7-5-19(6-8-21)20-4-2-3-18(13-20)16-30/h2-8,13-15H,9-12,17H2,1H3,(H2,31,32,33)
InChIKeyKMSQPIVLAWYIQI-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.46
Rot. Bonds5

About 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile

3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile (PubChem CID 143014568) has the molecular formula C27H25F2N5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile
PubChem CID143014568
Molecular FormulaC27H25F2N5
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile
SMILESCN1CCC(CNc2nc3cc(F)c(F)cc3[nH]2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C27H25F2N5/c1-34-11-9-27(10-12-34,17-31-26-32-24-14-22(28)23(29)15-25(24)33-26)21-7-5-19(6-8-21)20-4-2-3-18(13-20)16-30/h2-8,13-15H,9-12,17H2,1H3,(H2,31,32,33)
InChIKeyKMSQPIVLAWYIQI-UHFFFAOYSA-N
XLogP5.46
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile (CID 143014568) is 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile is CN1CCC(CNc2nc3cc(F)c(F)cc3[nH]2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile?
The InChIKey is KMSQPIVLAWYIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5/c1-34-11-9-27(10-12-34,17-31-26-32-24-14-22(28)23(29)15-25(24)33-26)21-7-5-19(6-8-21)20-4-2-3-18(13-20)16-30/h2-8,13-15H,9-12,17H2,1H3,(H2,31,32,33).
What are the key properties of 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile?
3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile has a molecular weight of 457.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 143014568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).