2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide

C23H24ClFN6O3 — CID 21325721

IUPAC2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESNCC(=O)NCc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F
InChIInChI=1S/C23H24ClFN6O3/c24-15-5-6-19(17(11-15)23(33)16-3-1-2-4-18(16)25)31-20(13-27-22(32)12-26)28-29-21(31)14-30-7-9-34-10-8-30/h1-6,11H,7-10,12-14,26H2,(H,27,32)
InChIKeyAVIHILHYKXNMGE-UHFFFAOYSA-N
MW486.94 g/mol
LogP1.70
Rot. Bonds8

About 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide

2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 21325721) has the molecular formula C23H24ClFN6O3 and a molecular weight of 486.94 g/mol. Its IUPAC name is 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID21325721
Molecular FormulaC23H24ClFN6O3
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC Name2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESNCC(=O)NCc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F
InChIInChI=1S/C23H24ClFN6O3/c24-15-5-6-19(17(11-15)23(33)16-3-1-2-4-18(16)25)31-20(13-27-22(32)12-26)28-29-21(31)14-30-7-9-34-10-8-30/h1-6,11H,7-10,12-14,26H2,(H,27,32)
InChIKeyAVIHILHYKXNMGE-UHFFFAOYSA-N
XLogP1.70
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide (CID 21325721) is 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide is NCC(=O)NCc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F.
What is the InChIKey of 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is AVIHILHYKXNMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O3/c24-15-5-6-19(17(11-15)23(33)16-3-1-2-4-18(16)25)31-20(13-27-22(32)12-26)28-29-21(31)14-30-7-9-34-10-8-30/h1-6,11H,7-10,12-14,26H2,(H,27,32).
What are the key properties of 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide?
2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 486.94 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-[4-chloro-2-(2-fluorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 21325721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).