2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone

C31H33F2N7O — CID 123311502

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 123311502) has the molecular formula C31H33F2N7O and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone
• PubChem CID: 123311502
• Molecular Formula: C31H33F2N7O
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.27
• IUPAC Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone
• SMILES: CCc1cnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)cc1N1CCCC1
• InChI: InChI=1S/C31H33F2N7O/c1-2-22-20-34-28(19-27(22)37-13-3-4-14-37)38-15-17-39(18-16-38)29(41)21-40-31(24-7-11-26(33)12-8-24)35-30(36-40)23-5-9-25(32)10-6-23/h5-12,19-20H,2-4,13-18,21H2,1H3
• InChIKey: RPKWGOVMBFQHFU-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 70.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone (CID 123311502) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone is CCc1cnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)cc1N1CCCC1.

What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone?

The InChIKey is RPKWGOVMBFQHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7O/c1-2-22-20-34-28(19-27(22)37-13-3-4-14-37)38-15-17-39(18-16-38)29(41)21-40-31(24-7-11-26(33)12-8-24)35-30(36-40)23-5-9-25(32)10-6-23/h5-12,19-20H,2-4,13-18,21H2,1H3.

What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone?

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 557.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-ethyl-4-pyrrolidin-1-yl-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 123311502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).