4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile

C16H14F2N4O — CID 154750103

IUPAC4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile
SMILESN#Cc1cc(F)c(C(=O)N2CCN(C3CC3)C(C#N)C2)c(F)c1
InChIInChI=1S/C16H14F2N4O/c17-13-5-10(7-19)6-14(18)15(13)16(23)21-3-4-22(11-1-2-11)12(8-20)9-21/h5-6,11-12H,1-4,9H2
InChIKeyBIKFDISVSXYXOW-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.65
Rot. Bonds2

About 4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile

4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile (PubChem CID 154750103) has the molecular formula C16H14F2N4O and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile
PubChem CID154750103
Molecular FormulaC16H14F2N4O
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile
SMILESN#Cc1cc(F)c(C(=O)N2CCN(C3CC3)C(C#N)C2)c(F)c1
InChIInChI=1S/C16H14F2N4O/c17-13-5-10(7-19)6-14(18)15(13)16(23)21-3-4-22(11-1-2-11)12(8-20)9-21/h5-6,11-12H,1-4,9H2
InChIKeyBIKFDISVSXYXOW-UHFFFAOYSA-N
XLogP1.65
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile?
The IUPAC name of 4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile (CID 154750103) is 4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile.
What is the SMILES notation for 4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile?
The canonical SMILES for 4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile is N#Cc1cc(F)c(C(=O)N2CCN(C3CC3)C(C#N)C2)c(F)c1.
What is the InChIKey of 4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile?
The InChIKey is BIKFDISVSXYXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O/c17-13-5-10(7-19)6-14(18)15(13)16(23)21-3-4-22(11-1-2-11)12(8-20)9-21/h5-6,11-12H,1-4,9H2.
What are the key properties of 4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile?
4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile has a molecular weight of 316.31 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile is sourced from PubChem (CID 154750103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).