4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile

C50H46Cl2N8 — CID 139197896

IUPAC4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
SMILESN#Cc1c(C2CC2)cc(-c2ccc(Cl)cc2)cc1N1CCN(c2ccccn2)CC1.N#Cc1c(C2CC2)cc(-c2ccc(Cl)cc2)cc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/2C25H23ClN4/c2*26-21-8-6-18(7-9-21)20-15-22(19-4-5-19)23(17-27)24(16-20)29-11-13-30(14-12-29)25-3-1-2-10-28-25/h2*1-3,6-10,15-16,19H,4-5,11-14H2
InChIKeyPSLVCEVTPZOMFT-UHFFFAOYSA-N
MW829.88 g/mol
LogP10.96
Rot. Bonds8

About 4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile

4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile (PubChem CID 139197896) has the molecular formula C50H46Cl2N8 and a molecular weight of 829.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
PubChem CID139197896
Molecular FormulaC50H46Cl2N8
Molecular Weight829.88 g/mol
Exact Mass828.32
IUPAC Name4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
SMILESN#Cc1c(C2CC2)cc(-c2ccc(Cl)cc2)cc1N1CCN(c2ccccn2)CC1.N#Cc1c(C2CC2)cc(-c2ccc(Cl)cc2)cc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/2C25H23ClN4/c2*26-21-8-6-18(7-9-21)20-15-22(19-4-5-19)23(17-27)24(16-20)29-11-13-30(14-12-29)25-3-1-2-10-28-25/h2*1-3,6-10,15-16,19H,4-5,11-14H2
InChIKeyPSLVCEVTPZOMFT-UHFFFAOYSA-N
XLogP10.96
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.88
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile (CID 139197896) is 4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile is N#Cc1c(C2CC2)cc(-c2ccc(Cl)cc2)cc1N1CCN(c2ccccn2)CC1.N#Cc1c(C2CC2)cc(-c2ccc(Cl)cc2)cc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile?
The InChIKey is PSLVCEVTPZOMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23ClN4/c2*26-21-8-6-18(7-9-21)20-15-22(19-4-5-19)23(17-27)24(16-20)29-11-13-30(14-12-29)25-3-1-2-10-28-25/h2*1-3,6-10,15-16,19H,4-5,11-14H2.
What are the key properties of 4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile?
4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile has a molecular weight of 829.88 g/mol, XLogP of 10.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 139197896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).