6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C77H64ClF7N18O3 — CID 159013552

About 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 159013552) has the molecular formula C77H64ClF7N18O3 and a molecular weight of 1457.92 g/mol. Its IUPAC name is 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
• PubChem CID: 159013552
• Molecular Formula: C77H64ClF7N18O3
• Molecular Weight: 1457.92 g/mol
• Exact Mass: 1456.50
• IUPAC Name: 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
• SMILES: N#Cc1ccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)nc1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccc(Cl)cn2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C26H22F3N5O.C26H21F2N7O.C25H21ClF2N6O/c27-20-9-5-18(6-10-20)25-30-26(19-7-11-21(28)12-8-19)34(31-25)17-24(35)33-15-13-32(14-16-33)23-4-2-1-3-22(23)29;27-21-6-2-19(3-7-21)25-31-26(20-4-8-22(28)9-5-20)35(32-25)17-24(36)34-13-11-33(12-14-34)23-10-1-18(15-29)16-30-23;26-19-5-10-22(29-15-19)32-11-13-33(14-12-32)23(35)16-34-25(18-3-8-21(28)9-4-18)30-24(31-34)17-1-6-20(27)7-2-17/h1-12H,13-17H2;1-10,16H,11-14,17H2;1-10,15H,11-14,16H2
• InChIKey: JSUKERYDNVZPIA-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 212.35 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.92
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 159013552) is 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is N#Cc1ccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)nc1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccc(Cl)cn2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1.

What is the InChIKey of 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?

The InChIKey is JSUKERYDNVZPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O.C26H21F2N7O.C25H21ClF2N6O/c27-20-9-5-18(6-10-20)25-30-26(19-7-11-21(28)12-8-19)34(31-25)17-24(35)33-15-13-32(14-16-33)23-4-2-1-3-22(23)29;27-21-6-2-19(3-7-21)25-31-26(20-4-8-22(28)9-5-20)35(32-25)17-24(36)34-13-11-33(12-14-34)23-10-1-18(15-29)16-30-23;26-19-5-10-22(29-15-19)32-11-13-33(14-12-32)23(35)16-34-25(18-3-8-21(28)9-4-18)30-24(31-34)17-1-6-20(27)7-2-17/h1-12H,13-17H2;1-10,16H,11-14,17H2;1-10,15H,11-14,16H2.

What are the key properties of 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?

6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 1457.92 g/mol, XLogP of 12.17, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 159013552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).