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

C31H41ClFN7O5 — CID 138632806

IUPAC2-(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
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3nc(N4CCCCC4)nc(N4CCCCC4)n3)(CC1)[C@@H](O)C2
InChIInChI=1S/C31H41ClFN7O5/c32-22-8-7-21(17-23(22)33)44-19-25(42)37-30-9-11-31(12-10-30,24(41)18-30)38-26(43)20-45-29-35-27(39-13-3-1-4-14-39)34-28(36-29)40-15-5-2-6-16-40/h7-8,17,24,41H,1-6,9-16,18-20H2,(H,37,42)(H,38,43)/t24-,30?,31?/m0/s1
InChIKeyKAEKZSWZUAENBF-BXMMRICASA-N
MW646.16 g/mol
LogP3.15
Rot. Bonds10

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-hydroxy-1-bicyclo[2.2.2]octanyl]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-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 138632806) has the molecular formula C31H41ClFN7O5 and a molecular weight of 646.16 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-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

Compound Name2-(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
PubChem CID138632806
Molecular FormulaC31H41ClFN7O5
Molecular Weight646.16 g/mol
Exact Mass645.28
IUPAC Name2-(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
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3nc(N4CCCCC4)nc(N4CCCCC4)n3)(CC1)[C@@H](O)C2
InChIInChI=1S/C31H41ClFN7O5/c32-22-8-7-21(17-23(22)33)44-19-25(42)37-30-9-11-31(12-10-30,24(41)18-30)38-26(43)20-45-29-35-27(39-13-3-1-4-14-39)34-28(36-29)40-15-5-2-6-16-40/h7-8,17,24,41H,1-6,9-16,18-20H2,(H,37,42)(H,38,43)/t24-,30?,31?/m0/s1
InChIKeyKAEKZSWZUAENBF-BXMMRICASA-N
XLogP3.15
TPSA142.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.16
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-hydroxy-1-bicyclo[2.2.2]octanyl]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-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (CID 138632806) 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-hydroxy-1-bicyclo[2.2.2]octanyl]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-hydroxy-1-bicyclo[2.2.2]octanyl]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-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3nc(N4CCCCC4)nc(N4CCCCC4)n3)(CC1)[C@@H](O)C2.
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-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?
The InChIKey is KAEKZSWZUAENBF-BXMMRICASA-N. The full InChI is InChI=1S/C31H41ClFN7O5/c32-22-8-7-21(17-23(22)33)44-19-25(42)37-30-9-11-31(12-10-30,24(41)18-30)38-26(43)20-45-29-35-27(39-13-3-1-4-14-39)34-28(36-29)40-15-5-2-6-16-40/h7-8,17,24,41H,1-6,9-16,18-20H2,(H,37,42)(H,38,43)/t24-,30?,31?/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-hydroxy-1-bicyclo[2.2.2]octanyl]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-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 646.16 g/mol, XLogP of 3.15, 10 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-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 138632806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).