2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

C17H16F3N5O — CID 171327192

IUPAC2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(N2CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)ncn1
InChIInChI=1S/C17H16F3N5O/c1-26-16-9-15(22-11-23-16)25-6-4-24(5-7-25)14-3-2-13(17(18,19)20)8-12(14)10-21/h2-3,8-9,11H,4-7H2,1H3
InChIKeyLODIKJHXZQKEPU-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.70
Rot. Bonds3

About 2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 171327192) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID171327192
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(N2CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)ncn1
InChIInChI=1S/C17H16F3N5O/c1-26-16-9-15(22-11-23-16)25-6-4-24(5-7-25)14-3-2-13(17(18,19)20)8-12(14)10-21/h2-3,8-9,11H,4-7H2,1H3
InChIKeyLODIKJHXZQKEPU-UHFFFAOYSA-N
XLogP2.70
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 171327192) is 2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is COc1cc(N2CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)ncn1.
What is the InChIKey of 2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is LODIKJHXZQKEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-26-16-9-15(22-11-23-16)25-6-4-24(5-7-25)14-3-2-13(17(18,19)20)8-12(14)10-21/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 363.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171327192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).