tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide

C56H82F2N14O7 — CID 157343373

About tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide

tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide (PubChem CID 157343373) has the molecular formula C56H82F2N14O7 and a molecular weight of 1101.36 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide
• PubChem CID: 157343373
• Molecular Formula: C56H82F2N14O7
• Molecular Weight: 1101.36 g/mol
• Exact Mass: 1100.65
• IUPAC Name: tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide
• SMILES: CC(C)(C)OC(=O)CCCN1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.COCCC(=O)OC(C)(C)C.O=C(CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1)NC1CCNCC1
• InChI: InChI=1S/C28H40FN7O3.C20H26FN7O.C8H16O3/c1-28(2,3)39-26(38)5-4-12-34-13-10-23(11-14-34)31-25(37)20-35-15-17-36(18-16-35)27-32-24(19-30-33-27)21-6-8-22(29)9-7-21;21-16-3-1-15(2-4-16)18-13-23-26-20(25-18)28-11-9-27(10-12-28)14-19(29)24-17-5-7-22-8-6-17;1-8(2,3)11-7(9)5-6-10-4/h6-9,19,23H,4-5,10-18,20H2,1-3H3,(H,31,37);1-4,13,17,22H,5-12,14H2,(H,24,29);5-6H2,1-4H3
• InChIKey: BGQXJRWCZJSEOQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 225.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.36
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide?

The IUPAC name of tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide (CID 157343373) is tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide.

What is the SMILES notation for tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide?

The canonical SMILES for tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide is CC(C)(C)OC(=O)CCCN1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.COCCC(=O)OC(C)(C)C.O=C(CN1CCN(c2nncc(-c3ccc(F)cc3)n2)CC1)NC1CCNCC1.

What is the InChIKey of tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide?

The InChIKey is BGQXJRWCZJSEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN7O3.C20H26FN7O.C8H16O3/c1-28(2,3)39-26(38)5-4-12-34-13-10-23(11-14-34)31-25(37)20-35-15-17-36(18-16-35)27-32-24(19-30-33-27)21-6-8-22(29)9-7-21;21-16-3-1-15(2-4-16)18-13-23-26-20(25-18)28-11-9-27(10-12-28)14-19(29)24-17-5-7-22-8-6-17;1-8(2,3)11-7(9)5-6-10-4/h6-9,19,23H,4-5,10-18,20H2,1-3H3,(H,31,37);1-4,13,17,22H,5-12,14H2,(H,24,29);5-6H2,1-4H3.

What are the key properties of tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide?

tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide has a molecular weight of 1101.36 g/mol, XLogP of 4.53, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]piperidin-1-yl]butanoate;tert-butyl 3-methoxypropanoate;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide is sourced from PubChem (CID 157343373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).