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

C29H17F9N8O5 — CID 155446346

IUPAC4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NCCC(F)(F)F)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C29H17F9N8O5/c30-27(31,32)5-6-39-24(47)13-7-20(22-11-45(43-41-22)14-1-3-16(25(48)49)18(9-14)28(33,34)35)40-21(8-13)23-12-46(44-42-23)15-2-4-17(26(50)51)19(10-15)29(36,37)38/h1-4,7-12H,5-6H2,(H,39,47)(H,48,49)(H,50,51)
InChIKeyRXBBFIYOIJOOCS-UHFFFAOYSA-N
MW728.49 g/mol
LogP5.69
Rot. Bonds9

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

4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155446346) has the molecular formula C29H17F9N8O5 and a molecular weight of 728.49 g/mol. Its IUPAC name is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID155446346
Molecular FormulaC29H17F9N8O5
Molecular Weight728.49 g/mol
Exact Mass728.12
IUPAC Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NCCC(F)(F)F)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C29H17F9N8O5/c30-27(31,32)5-6-39-24(47)13-7-20(22-11-45(43-41-22)14-1-3-16(25(48)49)18(9-14)28(33,34)35)40-21(8-13)23-12-46(44-42-23)15-2-4-17(26(50)51)19(10-15)29(36,37)38/h1-4,7-12H,5-6H2,(H,39,47)(H,48,49)(H,50,51)
InChIKeyRXBBFIYOIJOOCS-UHFFFAOYSA-N
XLogP5.69
TPSA178.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.49
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 155446346) is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is O=C(NCCC(F)(F)F)c1cc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)c1.
What is the InChIKey of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is RXBBFIYOIJOOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F9N8O5/c30-27(31,32)5-6-39-24(47)13-7-20(22-11-45(43-41-22)14-1-3-16(25(48)49)18(9-14)28(33,34)35)40-21(8-13)23-12-46(44-42-23)15-2-4-17(26(50)51)19(10-15)29(36,37)38/h1-4,7-12H,5-6H2,(H,39,47)(H,48,49)(H,50,51).
What are the key properties of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 728.49 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(3,3,3-trifluoropropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155446346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).