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

C22H22Cl2F3N5O2 — CID 130349794

IUPACN-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
SMILESCNCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1ccccc1Cl
InChIInChI=1S/C22H22Cl2F3N5O2/c1-28-12-18(16-4-2-3-5-17(16)24)29-19(33)13-32-21(34)31(11-10-22(25,26)27)20(30-32)14-6-8-15(23)9-7-14/h2-9,18,28H,10-13H2,1H3,(H,29,33)
InChIKeyWVMMTMXJSIDMGE-UHFFFAOYSA-N
MW516.35 g/mol
LogP4.05
Rot. Bonds9

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

N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide (PubChem CID 130349794) has the molecular formula C22H22Cl2F3N5O2 and a molecular weight of 516.35 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
PubChem CID130349794
Molecular FormulaC22H22Cl2F3N5O2
Molecular Weight516.35 g/mol
Exact Mass515.11
IUPAC NameN-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
SMILESCNCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1ccccc1Cl
InChIInChI=1S/C22H22Cl2F3N5O2/c1-28-12-18(16-4-2-3-5-17(16)24)29-19(33)13-32-21(34)31(11-10-22(25,26)27)20(30-32)14-6-8-15(23)9-7-14/h2-9,18,28H,10-13H2,1H3,(H,29,33)
InChIKeyWVMMTMXJSIDMGE-UHFFFAOYSA-N
XLogP4.05
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide (CID 130349794) is N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide is CNCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide?
The InChIKey is WVMMTMXJSIDMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N5O2/c1-28-12-18(16-4-2-3-5-17(16)24)29-19(33)13-32-21(34)31(11-10-22(25,26)27)20(30-32)14-6-8-15(23)9-7-14/h2-9,18,28H,10-13H2,1H3,(H,29,33).
What are the key properties of N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide?
N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide has a molecular weight of 516.35 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 130349794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).