2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile

C31H32F2N6 — CID 166633865

IUPAC2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile
SMILESN#Cc1ccc(NCCCn2ccnc2)cc1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H32F2N6/c32-28-7-2-24(3-8-28)31(25-4-9-29(33)10-5-25)39-18-16-37(17-19-39)22-27-20-30(11-6-26(27)21-34)36-12-1-14-38-15-13-35-23-38/h2-11,13,15,20,23,31,36H,1,12,14,16-19,22H2
InChIKeyLUICLHKDYRIOID-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.44
Rot. Bonds10

About 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile

2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile (PubChem CID 166633865) has the molecular formula C31H32F2N6 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile
PubChem CID166633865
Molecular FormulaC31H32F2N6
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile
SMILESN#Cc1ccc(NCCCn2ccnc2)cc1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H32F2N6/c32-28-7-2-24(3-8-28)31(25-4-9-29(33)10-5-25)39-18-16-37(17-19-39)22-27-20-30(11-6-26(27)21-34)36-12-1-14-38-15-13-35-23-38/h2-11,13,15,20,23,31,36H,1,12,14,16-19,22H2
InChIKeyLUICLHKDYRIOID-UHFFFAOYSA-N
XLogP5.44
TPSA60.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile?
The IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile (CID 166633865) is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile.
What is the SMILES notation for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile?
The canonical SMILES for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile is N#Cc1ccc(NCCCn2ccnc2)cc1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile?
The InChIKey is LUICLHKDYRIOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6/c32-28-7-2-24(3-8-28)31(25-4-9-29(33)10-5-25)39-18-16-37(17-19-39)22-27-20-30(11-6-26(27)21-34)36-12-1-14-38-15-13-35-23-38/h2-11,13,15,20,23,31,36H,1,12,14,16-19,22H2.
What are the key properties of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile?
2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile has a molecular weight of 526.64 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(3-imidazol-1-ylpropylamino)benzonitrile is sourced from PubChem (CID 166633865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).