2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

C26H31ClFN5O2 — CID 90370666

IUPAC2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCC(F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C26H31ClFN5O2/c1-18(2)29-25(34)17-24-30-33(26(35)32(24)23-5-3-4-20(27)16-23)22-8-6-19(7-9-22)10-13-31-14-11-21(28)12-15-31/h3-9,16,18,21H,10-15,17H2,1-2H3,(H,29,34)
InChIKeyAJTAGIZKJMGCGB-UHFFFAOYSA-N
MW500.02 g/mol
LogP3.72
Rot. Bonds8

About 2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide

2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (PubChem CID 90370666) has the molecular formula C26H31ClFN5O2 and a molecular weight of 500.02 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
PubChem CID90370666
Molecular FormulaC26H31ClFN5O2
Molecular Weight500.02 g/mol
Exact Mass499.22
IUPAC Name2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCC(F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C26H31ClFN5O2/c1-18(2)29-25(34)17-24-30-33(26(35)32(24)23-5-3-4-20(27)16-23)22-8-6-19(7-9-22)10-13-31-14-11-21(28)12-15-31/h3-9,16,18,21H,10-15,17H2,1-2H3,(H,29,34)
InChIKeyAJTAGIZKJMGCGB-UHFFFAOYSA-N
XLogP3.72
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide (CID 90370666) is 2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cc1nn(-c2ccc(CCN3CCC(F)CC3)cc2)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
The InChIKey is AJTAGIZKJMGCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O2/c1-18(2)29-25(34)17-24-30-33(26(35)32(24)23-5-3-4-20(27)16-23)22-8-6-19(7-9-22)10-13-31-14-11-21(28)12-15-31/h3-9,16,18,21H,10-15,17H2,1-2H3,(H,29,34).
What are the key properties of 2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide?
2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 500.02 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-1-[4-[2-(4-fluoropiperidin-1-yl)ethyl]phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).