2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

C26H30FIN4O2 — CID 70804205

IUPAC2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(I)cc4)CC3)CC2)cc1CF
InChIInChI=1S/C26H30FIN4O2/c27-16-20-15-23(4-1-19(20)17-29)30-22-5-9-25(10-6-22)34-18-26(33)32-13-11-31(12-14-32)24-7-2-21(28)3-8-24/h1-4,7-8,15,22,25,30H,5-6,9-14,16,18H2
InChIKeyBKDLNSHXZXSHRC-UHFFFAOYSA-N
MW576.45 g/mol
LogP4.72
Rot. Bonds7

About 2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile

2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 70804205) has the molecular formula C26H30FIN4O2 and a molecular weight of 576.45 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
PubChem CID70804205
Molecular FormulaC26H30FIN4O2
Molecular Weight576.45 g/mol
Exact Mass576.14
IUPAC Name2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(I)cc4)CC3)CC2)cc1CF
InChIInChI=1S/C26H30FIN4O2/c27-16-20-15-23(4-1-19(20)17-29)30-22-5-9-25(10-6-22)34-18-26(33)32-13-11-31(12-14-32)24-7-2-21(28)3-8-24/h1-4,7-8,15,22,25,30H,5-6,9-14,16,18H2
InChIKeyBKDLNSHXZXSHRC-UHFFFAOYSA-N
XLogP4.72
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile (CID 70804205) is 2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is N#Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(I)cc4)CC3)CC2)cc1CF.
What is the InChIKey of 2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is BKDLNSHXZXSHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FIN4O2/c27-16-20-15-23(4-1-19(20)17-29)30-22-5-9-25(10-6-22)34-18-26(33)32-13-11-31(12-14-32)24-7-2-21(28)3-8-24/h1-4,7-8,15,22,25,30H,5-6,9-14,16,18H2.
What are the key properties of 2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile?
2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 576.45 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 70804205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).