2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

C26H30F3N5O3 — CID 86581748

IUPAC2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCOCC3)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N5O3/c1-18(2)30-24(35)17-23-31-34(25(36)33(23)22-5-3-4-20(16-22)26(27,28)29)21-8-6-19(7-9-21)10-11-32-12-14-37-15-13-32/h3-9,16,18H,10-15,17H2,1-2H3,(H,30,35)
InChIKeyCBCHYYXIDCNZCU-UHFFFAOYSA-N
MW517.55 g/mol
LogP2.98
Rot. Bonds8

About 2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (PubChem CID 86581748) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
PubChem CID86581748
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCOCC3)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N5O3/c1-18(2)30-24(35)17-23-31-34(25(36)33(23)22-5-3-4-20(16-22)26(27,28)29)21-8-6-19(7-9-21)10-11-32-12-14-37-15-13-32/h3-9,16,18H,10-15,17H2,1-2H3,(H,30,35)
InChIKeyCBCHYYXIDCNZCU-UHFFFAOYSA-N
XLogP2.98
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (CID 86581748) is 2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCOCC3)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The InChIKey is CBCHYYXIDCNZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-18(2)30-24(35)17-23-31-34(25(36)33(23)22-5-3-4-20(16-22)26(27,28)29)21-8-6-19(7-9-21)10-11-32-12-14-37-15-13-32/h3-9,16,18H,10-15,17H2,1-2H3,(H,30,35).
What are the key properties of 2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 517.55 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 86581748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).