2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide

C25H21ClF2N4O2 — CID 58011767

IUPAC2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide
SMILESCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)c1ccccc1F
InChIInChI=1S/C25H21ClF2N4O2/c1-16(20-7-3-5-9-22(20)28)29-23(33)15-32-25(34)31(14-18-6-2-4-8-21(18)27)24(30-32)17-10-12-19(26)13-11-17/h2-13,16H,14-15H2,1H3,(H,29,33)
InChIKeyNMFYXJUOKCBLDE-UHFFFAOYSA-N
MW482.92 g/mol
LogP4.57
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide

2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide (PubChem CID 58011767) has the molecular formula C25H21ClF2N4O2 and a molecular weight of 482.92 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide
PubChem CID58011767
Molecular FormulaC25H21ClF2N4O2
Molecular Weight482.92 g/mol
Exact Mass482.13
IUPAC Name2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide
SMILESCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)c1ccccc1F
InChIInChI=1S/C25H21ClF2N4O2/c1-16(20-7-3-5-9-22(20)28)29-23(33)15-32-25(34)31(14-18-6-2-4-8-21(18)27)24(30-32)17-10-12-19(26)13-11-17/h2-13,16H,14-15H2,1H3,(H,29,33)
InChIKeyNMFYXJUOKCBLDE-UHFFFAOYSA-N
XLogP4.57
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide (CID 58011767) is 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide is CC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)c1ccccc1F.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide?
The InChIKey is NMFYXJUOKCBLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O2/c1-16(20-7-3-5-9-22(20)28)29-23(33)15-32-25(34)31(14-18-6-2-4-8-21(18)27)24(30-32)17-10-12-19(26)13-11-17/h2-13,16H,14-15H2,1H3,(H,29,33).
What are the key properties of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide?
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide has a molecular weight of 482.92 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 58011767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).