3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid

C39H26F6N8O3 — CID 175703176

IUPAC3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3cccc(-c4cccc(C(F)(F)F)c4)c3)nn2)nc(-c2cn(-c3c(-c4ccccc4)ccc(C(=O)O)c3C(F)(F)F)nn2)c1
InChIInChI=1S/C39H26F6N8O3/c1-2-46-36(54)25-18-30(32-20-52(50-48-32)27-13-7-11-24(17-27)23-10-6-12-26(16-23)38(40,41)42)47-31(19-25)33-21-53(51-49-33)35-28(22-8-4-3-5-9-22)14-15-29(37(55)56)34(35)39(43,44)45/h3-21H,2H2,1H3,(H,46,54)(H,55,56)
InChIKeyLSDPFDKKEYEVKM-UHFFFAOYSA-N
MW768.68 g/mol
LogP8.40
Rot. Bonds9

About 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid

3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid (PubChem CID 175703176) has the molecular formula C39H26F6N8O3 and a molecular weight of 768.68 g/mol. Its IUPAC name is 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid
PubChem CID175703176
Molecular FormulaC39H26F6N8O3
Molecular Weight768.68 g/mol
Exact Mass768.20
IUPAC Name3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3cccc(-c4cccc(C(F)(F)F)c4)c3)nn2)nc(-c2cn(-c3c(-c4ccccc4)ccc(C(=O)O)c3C(F)(F)F)nn2)c1
InChIInChI=1S/C39H26F6N8O3/c1-2-46-36(54)25-18-30(32-20-52(50-48-32)27-13-7-11-24(17-27)23-10-6-12-26(16-23)38(40,41)42)47-31(19-25)33-21-53(51-49-33)35-28(22-8-4-3-5-9-22)14-15-29(37(55)56)34(35)39(43,44)45/h3-21H,2H2,1H3,(H,46,54)(H,55,56)
InChIKeyLSDPFDKKEYEVKM-UHFFFAOYSA-N
XLogP8.40
TPSA140.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.68
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid (CID 175703176) is 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid is CCNC(=O)c1cc(-c2cn(-c3cccc(-c4cccc(C(F)(F)F)c4)c3)nn2)nc(-c2cn(-c3c(-c4ccccc4)ccc(C(=O)O)c3C(F)(F)F)nn2)c1.
What is the InChIKey of 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is LSDPFDKKEYEVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26F6N8O3/c1-2-46-36(54)25-18-30(32-20-52(50-48-32)27-13-7-11-24(17-27)23-10-6-12-26(16-23)38(40,41)42)47-31(19-25)33-21-53(51-49-33)35-28(22-8-4-3-5-9-22)14-15-29(37(55)56)34(35)39(43,44)45/h3-21H,2H2,1H3,(H,46,54)(H,55,56).
What are the key properties of 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid?
3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 768.68 g/mol, XLogP of 8.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 175703176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).