2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide

C27H37ClFN7O5 — CID 138632807

About 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide (PubChem CID 138632807) has the molecular formula C27H37ClFN7O5 and a molecular weight of 594.09 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide
• PubChem CID: 138632807
• Molecular Formula: C27H37ClFN7O5
• Molecular Weight: 594.09 g/mol
• Exact Mass: 593.25
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NCC[C@H](O)CNC(=O)COc1nc(N2CCCCC2)nc(N2CCCCC2)n1
• InChI: InChI=1S/C27H37ClFN7O5/c28-21-8-7-20(15-22(21)29)40-17-23(38)30-10-9-19(37)16-31-24(39)18-41-27-33-25(35-11-3-1-4-12-35)32-26(34-27)36-13-5-2-6-14-36/h7-8,15,19,37H,1-6,9-14,16-18H2,(H,30,38)(H,31,39)/t19-/m0/s1
• InChIKey: BUTZFCGFLIVWLY-IBGZPJMESA-N
• XLogP: 2.09
• TPSA: 142.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.09
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide (CID 138632807) is 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NCC[C@H](O)CNC(=O)COc1nc(N2CCCCC2)nc(N2CCCCC2)n1.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide?

The InChIKey is BUTZFCGFLIVWLY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H37ClFN7O5/c28-21-8-7-20(15-22(21)29)40-17-23(38)30-10-9-19(37)16-31-24(39)18-41-27-33-25(35-11-3-1-4-12-35)32-26(34-27)36-13-5-2-6-14-36/h7-8,15,19,37H,1-6,9-14,16-18H2,(H,30,38)(H,31,39)/t19-/m0/s1.

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide has a molecular weight of 594.09 g/mol, XLogP of 2.09, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxybutyl]acetamide is sourced from PubChem (CID 138632807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).