2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile

C24H25ClN4 — CID 118290512

IUPAC2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile
SMILESN#CCC1(CNC2CC2c2ccccc2)CCN(c2cccc(Cl)c2C#N)CC1
InChIInChI=1S/C24H25ClN4/c25-21-7-4-8-23(20(21)16-27)29-13-10-24(9-12-26,11-14-29)17-28-22-15-19(22)18-5-2-1-3-6-18/h1-8,19,22,28H,9-11,13-15,17H2
InChIKeyYFRQUOXPIGDZQS-UHFFFAOYSA-N
MW404.95 g/mol
LogP4.86
Rot. Bonds6

About 2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile

2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile (PubChem CID 118290512) has the molecular formula C24H25ClN4 and a molecular weight of 404.95 g/mol. Its IUPAC name is 2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile
PubChem CID118290512
Molecular FormulaC24H25ClN4
Molecular Weight404.95 g/mol
Exact Mass404.18
IUPAC Name2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile
SMILESN#CCC1(CNC2CC2c2ccccc2)CCN(c2cccc(Cl)c2C#N)CC1
InChIInChI=1S/C24H25ClN4/c25-21-7-4-8-23(20(21)16-27)29-13-10-24(9-12-26,11-14-29)17-28-22-15-19(22)18-5-2-1-3-6-18/h1-8,19,22,28H,9-11,13-15,17H2
InChIKeyYFRQUOXPIGDZQS-UHFFFAOYSA-N
XLogP4.86
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile (CID 118290512) is 2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile is N#CCC1(CNC2CC2c2ccccc2)CCN(c2cccc(Cl)c2C#N)CC1.
What is the InChIKey of 2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile?
The InChIKey is YFRQUOXPIGDZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4/c25-21-7-4-8-23(20(21)16-27)29-13-10-24(9-12-26,11-14-29)17-28-22-15-19(22)18-5-2-1-3-6-18/h1-8,19,22,28H,9-11,13-15,17H2.
What are the key properties of 2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile?
2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile has a molecular weight of 404.95 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 118290512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).