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

C32H45ClFN7O5 — CID 155302801

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide
SMILESO=C(COc1nc(N2CCCCC2)nc(N2CCCCC2)n1)NC[C@@H](O)CC1(NC(=O)COc2ccc(Cl)c(F)c2)CCCCC1
InChIInChI=1S/C32H45ClFN7O5/c33-25-11-10-24(18-26(25)34)45-22-28(44)39-32(12-4-1-5-13-32)19-23(42)20-35-27(43)21-46-31-37-29(40-14-6-2-7-15-40)36-30(38-31)41-16-8-3-9-17-41/h10-11,18,23,42H,1-9,12-17,19-22H2,(H,35,43)(H,39,44)/t23-/m0/s1
InChIKeyZTDQEBNOKUSMSS-QHCPKHFHSA-N
MW662.21 g/mol
LogP3.79
Rot. Bonds13

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

2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide (PubChem CID 155302801) has the molecular formula C32H45ClFN7O5 and a molecular weight of 662.21 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide
PubChem CID155302801
Molecular FormulaC32H45ClFN7O5
Molecular Weight662.21 g/mol
Exact Mass661.32
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide
SMILESO=C(COc1nc(N2CCCCC2)nc(N2CCCCC2)n1)NC[C@@H](O)CC1(NC(=O)COc2ccc(Cl)c(F)c2)CCCCC1
InChIInChI=1S/C32H45ClFN7O5/c33-25-11-10-24(18-26(25)34)45-22-28(44)39-32(12-4-1-5-13-32)19-23(42)20-35-27(43)21-46-31-37-29(40-14-6-2-7-15-40)36-30(38-31)41-16-8-3-9-17-41/h10-11,18,23,42H,1-9,12-17,19-22H2,(H,35,43)(H,39,44)/t23-/m0/s1
InChIKeyZTDQEBNOKUSMSS-QHCPKHFHSA-N
XLogP3.79
TPSA142.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.21
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-{2-[(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)oxy]ethyl}acetamide
CID 2938997
2-(4-chloro-2-methylphenoxy)-N-(2-{[4-(4-morpholinyl)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]oxy}ethyl)acetamide
CID 2979259
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-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 138632806
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
2-(4-chloro-3-fluorophenoxy)-N-[(3R)-4-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 163204069
N-(2-{[4,6-Bis(piperidin-1-YL)-1,3,5-triazin-2-YL]oxy}ethyl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 23607176
2-(4-chloro-2-methylphenoxy)-N-(2-{[4-(dimethylamino)-6-(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy}ethyl)acetamide
CID 23607178

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide (CID 155302801) is 2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide is O=C(COc1nc(N2CCCCC2)nc(N2CCCCC2)n1)NC[C@@H](O)CC1(NC(=O)COc2ccc(Cl)c(F)c2)CCCCC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide?
The InChIKey is ZTDQEBNOKUSMSS-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H45ClFN7O5/c33-25-11-10-24(18-26(25)34)45-22-28(44)39-32(12-4-1-5-13-32)19-23(42)20-35-27(43)21-46-31-37-29(40-14-6-2-7-15-40)36-30(38-31)41-16-8-3-9-17-41/h10-11,18,23,42H,1-9,12-17,19-22H2,(H,35,43)(H,39,44)/t23-/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide has a molecular weight of 662.21 g/mol, XLogP of 3.79, 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-[1-[(2S)-3-[[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]acetyl]amino]-2-hydroxypropyl]cyclohexyl]acetamide is sourced from PubChem (CID 155302801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).