2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide

C22H18Cl2F3N7O3 — CID 86690917

IUPAC2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide
SMILESNC(=O)Cn1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1-c1ccccc1Cl
InChIInChI=1S/C22H18Cl2F3N7O3/c23-13-7-5-12(6-8-13)19-31-34(21(37)32(19)9-16(35)22(25,26)27)11-18-29-20(33(30-18)10-17(28)36)14-3-1-2-4-15(14)24/h1-8,16,35H,9-11H2,(H2,28,36)/t16-/m0/s1
InChIKeyCYQJEYVBTAZXQH-INIZCTEOSA-N
MW556.33 g/mol
LogP2.73
Rot. Bonds8

About 2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide

2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide (PubChem CID 86690917) has the molecular formula C22H18Cl2F3N7O3 and a molecular weight of 556.33 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide
PubChem CID86690917
Molecular FormulaC22H18Cl2F3N7O3
Molecular Weight556.33 g/mol
Exact Mass555.08
IUPAC Name2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide
SMILESNC(=O)Cn1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1-c1ccccc1Cl
InChIInChI=1S/C22H18Cl2F3N7O3/c23-13-7-5-12(6-8-13)19-31-34(21(37)32(19)9-16(35)22(25,26)27)11-18-29-20(33(30-18)10-17(28)36)14-3-1-2-4-15(14)24/h1-8,16,35H,9-11H2,(H2,28,36)/t16-/m0/s1
InChIKeyCYQJEYVBTAZXQH-INIZCTEOSA-N
XLogP2.73
TPSA133.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of 2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide (CID 86690917) is 2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for 2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide is NC(=O)Cn1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nc1-c1ccccc1Cl.
What is the InChIKey of 2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide?
The InChIKey is CYQJEYVBTAZXQH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18Cl2F3N7O3/c23-13-7-5-12(6-8-13)19-31-34(21(37)32(19)9-16(35)22(25,26)27)11-18-29-20(33(30-18)10-17(28)36)14-3-1-2-4-15(14)24/h1-8,16,35H,9-11H2,(H2,28,36)/t16-/m0/s1.
What are the key properties of 2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide?
2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide has a molecular weight of 556.33 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 86690917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).