2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate

C30H31F2N3O2 — CID 10885636

IUPAC2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate
SMILESN#Cc1ccc(CCOC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
InChIKeyJJKPSOUEWPDPFS-UHFFFAOYSA-N
MW503.59 g/mol
LogP5.75
Rot. Bonds9

About 2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate

2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate (PubChem CID 10885636) has the molecular formula C30H31F2N3O2 and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate
PubChem CID10885636
Molecular FormulaC30H31F2N3O2
Molecular Weight503.59 g/mol
Exact Mass503.24
IUPAC Name2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate
SMILESN#Cc1ccc(CCOC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2
InChIKeyJJKPSOUEWPDPFS-UHFFFAOYSA-N
XLogP5.75
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate?
The IUPAC name of 2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate (CID 10885636) is 2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate?
The canonical SMILES for 2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate is N#Cc1ccc(CCOC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate?
The InChIKey is JJKPSOUEWPDPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O2/c31-27-11-7-25(8-12-27)29(26-9-13-28(32)14-10-26)2-1-16-34-17-19-35(20-18-34)30(36)37-21-15-23-3-5-24(22-33)6-4-23/h3-14,29H,1-2,15-21H2.
What are the key properties of 2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate?
2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate has a molecular weight of 503.59 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)ethyl 4-[4,4-bis(4-fluorophenyl)butyl]piperazine-1-carboxylate is sourced from PubChem (CID 10885636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).