2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile

C23H36FN3 — CID 12612240

IUPAC2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile
SMILESCC(C)N(CCC(C#N)(CCN1CCCCC1)c1ccccc1F)C(C)C
InChIInChI=1S/C23H36FN3/c1-19(2)27(20(3)4)17-13-23(18-25,21-10-6-7-11-22(21)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,19-20H,5,8-9,12-17H2,1-4H3
InChIKeyGDBSAOQGAQTFCK-UHFFFAOYSA-N
MW373.56 g/mol
LogP4.97
Rot. Bonds9

About 2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile

2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile (PubChem CID 12612240) has the molecular formula C23H36FN3 and a molecular weight of 373.56 g/mol. Its IUPAC name is 2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile.

Molecular Properties

Compound Name2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile
PubChem CID12612240
Molecular FormulaC23H36FN3
Molecular Weight373.56 g/mol
Exact Mass373.29
IUPAC Name2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile
SMILESCC(C)N(CCC(C#N)(CCN1CCCCC1)c1ccccc1F)C(C)C
InChIInChI=1S/C23H36FN3/c1-19(2)27(20(3)4)17-13-23(18-25,21-10-6-7-11-22(21)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,19-20H,5,8-9,12-17H2,1-4H3
InChIKeyGDBSAOQGAQTFCK-UHFFFAOYSA-N
XLogP4.97
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile?
The IUPAC name of 2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile (CID 12612240) is 2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile.
What is the SMILES notation for 2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile?
The canonical SMILES for 2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile is CC(C)N(CCC(C#N)(CCN1CCCCC1)c1ccccc1F)C(C)C.
What is the InChIKey of 2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile?
The InChIKey is GDBSAOQGAQTFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN3/c1-19(2)27(20(3)4)17-13-23(18-25,21-10-6-7-11-22(21)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,19-20H,5,8-9,12-17H2,1-4H3.
What are the key properties of 2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile?
2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile has a molecular weight of 373.56 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(propan-2-yl)amino]ethyl]-2-(2-fluorophenyl)-4-piperidin-1-ylbutanenitrile is sourced from PubChem (CID 12612240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).