2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile

C16H21F2N5 — CID 58228387

IUPAC2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile
SMILESN#CC(c1cnc(N2CCCCC2)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C16H21F2N5/c17-16(18)4-8-22(9-5-16)14(10-19)13-11-20-15(21-12-13)23-6-2-1-3-7-23/h11-12,14H,1-9H2
InChIKeyIEOHLTUPZMBOFL-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.76
Rot. Bonds3

About 2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile

2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile (PubChem CID 58228387) has the molecular formula C16H21F2N5 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile
PubChem CID58228387
Molecular FormulaC16H21F2N5
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile
SMILESN#CC(c1cnc(N2CCCCC2)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C16H21F2N5/c17-16(18)4-8-22(9-5-16)14(10-19)13-11-20-15(21-12-13)23-6-2-1-3-7-23/h11-12,14H,1-9H2
InChIKeyIEOHLTUPZMBOFL-UHFFFAOYSA-N
XLogP2.76
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile (CID 58228387) is 2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile is N#CC(c1cnc(N2CCCCC2)nc1)N1CCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile?
The InChIKey is IEOHLTUPZMBOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5/c17-16(18)4-8-22(9-5-16)14(10-19)13-11-20-15(21-12-13)23-6-2-1-3-7-23/h11-12,14H,1-9H2.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile?
2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile has a molecular weight of 321.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-2-(2-piperidin-1-ylpyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 58228387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).