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5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide

C23H17Cl2F6N7O3 — CID 155071468

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cc(Cl)ccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C23H17Cl2F6N7O3/c24-13-3-1-12(2-4-13)19-35-37(21(41)36(19)8-17(39)23(29,30)31)9-18-33-11-38(34-18)16-6-5-14(25)7-15(16)20(40)32-10-22(26,27)28/h1-7,11,17,39H,8-10H2,(H,32,40)
InChIKeyVZPGBSDDPOAGOR-UHFFFAOYSA-N
MW624.33 g/mol
LogP3.86
Rot. Bonds8

About 5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide

5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 155071468) has the molecular formula C23H17Cl2F6N7O3 and a molecular weight of 624.33 g/mol. Its IUPAC name is 5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID155071468
Molecular FormulaC23H17Cl2F6N7O3
Molecular Weight624.33 g/mol
Exact Mass623.07
IUPAC Name5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cc(Cl)ccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C23H17Cl2F6N7O3/c24-13-3-1-12(2-4-13)19-35-37(21(41)36(19)8-17(39)23(29,30)31)9-18-33-11-38(34-18)16-6-5-14(25)7-15(16)20(40)32-10-22(26,27)28/h1-7,11,17,39H,8-10H2,(H,32,40)
InChIKeyVZPGBSDDPOAGOR-UHFFFAOYSA-N
XLogP3.86
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.33
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 155071468) is 5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1cc(Cl)ccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.
What is the InChIKey of 5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is VZPGBSDDPOAGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F6N7O3/c24-13-3-1-12(2-4-13)19-35-37(21(41)36(19)8-17(39)23(29,30)31)9-18-33-11-38(34-18)16-6-5-14(25)7-15(16)20(40)32-10-22(26,27)28/h1-7,11,17,39H,8-10H2,(H,32,40).
What are the key properties of 5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 624.33 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 155071468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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