2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C24H28ClFN6O2 — CID 86581024

IUPAC2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1nc(-c2ccc(CCN3CCOCC3)cn2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H28ClFN6O2/c1-16(2)28-22(33)15-32-24(18-4-5-20(26)19(25)13-18)29-23(30-32)21-6-3-17(14-27-21)7-8-31-9-11-34-12-10-31/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,28,33)
InChIKeyWQDUMLVTWXMYAX-UHFFFAOYSA-N
MW486.98 g/mol
LogP3.20
Rot. Bonds8

About 2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 86581024) has the molecular formula C24H28ClFN6O2 and a molecular weight of 486.98 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID86581024
Molecular FormulaC24H28ClFN6O2
Molecular Weight486.98 g/mol
Exact Mass486.19
IUPAC Name2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1nc(-c2ccc(CCN3CCOCC3)cn2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H28ClFN6O2/c1-16(2)28-22(33)15-32-24(18-4-5-20(26)19(25)13-18)29-23(30-32)21-6-3-17(14-27-21)7-8-31-9-11-34-12-10-31/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,28,33)
InChIKeyWQDUMLVTWXMYAX-UHFFFAOYSA-N
XLogP3.20
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 86581024) is 2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1nc(-c2ccc(CCN3CCOCC3)cn2)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is WQDUMLVTWXMYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O2/c1-16(2)28-22(33)15-32-24(18-4-5-20(26)19(25)13-18)29-23(30-32)21-6-3-17(14-27-21)7-8-31-9-11-34-12-10-31/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,28,33).
What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 486.98 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-fluorophenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 86581024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).