2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile

C24H26FN3O — CID 118290910

IUPAC2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1(CNC2CC2c2ccccc2)CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H26FN3O/c25-20-8-4-7-19(15-20)23(29)28-13-10-24(9-12-26,11-14-28)17-27-22-16-21(22)18-5-2-1-3-6-18/h1-8,15,21-22,27H,9-11,13-14,16-17H2
InChIKeyWYSUAYRVRIGXKK-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.11
Rot. Bonds6

About 2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile

2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile (PubChem CID 118290910) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile
PubChem CID118290910
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1(CNC2CC2c2ccccc2)CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H26FN3O/c25-20-8-4-7-19(15-20)23(29)28-13-10-24(9-12-26,11-14-28)17-27-22-16-21(22)18-5-2-1-3-6-18/h1-8,15,21-22,27H,9-11,13-14,16-17H2
InChIKeyWYSUAYRVRIGXKK-UHFFFAOYSA-N
XLogP4.11
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile (CID 118290910) is 2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile is N#CCC1(CNC2CC2c2ccccc2)CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile?
The InChIKey is WYSUAYRVRIGXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O/c25-20-8-4-7-19(15-20)23(29)28-13-10-24(9-12-26,11-14-28)17-27-22-16-21(22)18-5-2-1-3-6-18/h1-8,15,21-22,27H,9-11,13-14,16-17H2.
What are the key properties of 2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile?
2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile has a molecular weight of 391.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorobenzoyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 118290910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).