4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile

C30H34F2N6 — CID 70143665

About 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile

4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile (PubChem CID 70143665) has the molecular formula C30H34F2N6 and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile
• PubChem CID: 70143665
• Molecular Formula: C30H34F2N6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.28
• IUPAC Name: 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CCN(C3(N4CCN(c5ccc(C#N)c(F)c5)CC4)CCC4CCCC43)CC2)cc1F
• InChI: InChI=1S/C30H34F2N6/c31-28-18-25(6-4-23(28)20-33)35-10-14-37(15-11-35)30(9-8-22-2-1-3-27(22)30)38-16-12-36(13-17-38)26-7-5-24(21-34)29(32)19-26/h4-7,18-19,22,27H,1-3,8-17H2
• InChIKey: NFWYWLCQPWHTDW-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 60.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile (CID 70143665) is 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile is N#Cc1ccc(N2CCN(C3(N4CCN(c5ccc(C#N)c(F)c5)CC4)CCC4CCCC43)CC2)cc1F.

What is the InChIKey of 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile?

The InChIKey is NFWYWLCQPWHTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6/c31-28-18-25(6-4-23(28)20-33)35-10-14-37(15-11-35)30(9-8-22-2-1-3-27(22)30)38-16-12-36(13-17-38)26-7-5-24(21-34)29(32)19-26/h4-7,18-19,22,27H,1-3,8-17H2.

What are the key properties of 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile?

4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile has a molecular weight of 516.64 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 70143665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).