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

C27H26Cl2FN5O2 — CID 58011737

IUPACN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide
SMILESCN(C)C(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)c1ccccc1Cl
InChIInChI=1S/C27H26Cl2FN5O2/c1-33(2)24(21-8-4-5-9-22(21)29)15-31-25(36)17-35-27(37)34(16-19-7-3-6-10-23(19)30)26(32-35)18-11-13-20(28)14-12-18/h3-14,24H,15-17H2,1-2H3,(H,31,36)
InChIKeyBHISJNXIRKSOLK-UHFFFAOYSA-N
MW542.44 g/mol
LogP4.63
Rot. Bonds9

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

N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide (PubChem CID 58011737) has the molecular formula C27H26Cl2FN5O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide
PubChem CID58011737
Molecular FormulaC27H26Cl2FN5O2
Molecular Weight542.44 g/mol
Exact Mass541.14
IUPAC NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide
SMILESCN(C)C(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)c1ccccc1Cl
InChIInChI=1S/C27H26Cl2FN5O2/c1-33(2)24(21-8-4-5-9-22(21)29)15-31-25(36)17-35-27(37)34(16-19-7-3-6-10-23(19)30)26(32-35)18-11-13-20(28)14-12-18/h3-14,24H,15-17H2,1-2H3,(H,31,36)
InChIKeyBHISJNXIRKSOLK-UHFFFAOYSA-N
XLogP4.63
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide (CID 58011737) is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide is CN(C)C(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)c1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?
The InChIKey is BHISJNXIRKSOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O2/c1-33(2)24(21-8-4-5-9-22(21)29)15-31-25(36)17-35-27(37)34(16-19-7-3-6-10-23(19)30)26(32-35)18-11-13-20(28)14-12-18/h3-14,24H,15-17H2,1-2H3,(H,31,36).
What are the key properties of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide has a molecular weight of 542.44 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 58011737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).