4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile

C29H32FN3O2 — CID 67801126

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile
SMILESCOc1cccc(CC(C#N)(CCN2CCN(c3ccc(F)cc3)CC2)c2ccccc2OC)c1
InChIInChI=1S/C29H32FN3O2/c1-34-26-7-5-6-23(20-26)21-29(22-31,27-8-3-4-9-28(27)35-2)14-15-32-16-18-33(19-17-32)25-12-10-24(30)11-13-25/h3-13,20H,14-19,21H2,1-2H3
InChIKeyRTKBOIREOSNPIH-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.06
Rot. Bonds9

About 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile

4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile (PubChem CID 67801126) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile
PubChem CID67801126
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile
SMILESCOc1cccc(CC(C#N)(CCN2CCN(c3ccc(F)cc3)CC2)c2ccccc2OC)c1
InChIInChI=1S/C29H32FN3O2/c1-34-26-7-5-6-23(20-26)21-29(22-31,27-8-3-4-9-28(27)35-2)14-15-32-16-18-33(19-17-32)25-12-10-24(30)11-13-25/h3-13,20H,14-19,21H2,1-2H3
InChIKeyRTKBOIREOSNPIH-UHFFFAOYSA-N
XLogP5.06
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile (CID 67801126) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile is COc1cccc(CC(C#N)(CCN2CCN(c3ccc(F)cc3)CC2)c2ccccc2OC)c1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile?
The InChIKey is RTKBOIREOSNPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-34-26-7-5-6-23(20-26)21-29(22-31,27-8-3-4-9-28(27)35-2)14-15-32-16-18-33(19-17-32)25-12-10-24(30)11-13-25/h3-13,20H,14-19,21H2,1-2H3.
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile?
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile has a molecular weight of 473.59 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]butanenitrile is sourced from PubChem (CID 67801126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).