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

C27H16F6N8O5 — CID 155436667

IUPAC4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(methylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCNC(=O)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/C27H16F6N8O5/c1-34-23(42)12-6-19(21-10-40(38-36-21)13-2-4-15(24(43)44)17(8-13)26(28,29)30)35-20(7-12)22-11-41(39-37-22)14-3-5-16(25(45)46)18(9-14)27(31,32)33/h2-11H,1H3,(H,34,42)(H,43,44)(H,45,46)
InChIKeyXMTRNJSTYCWQEC-UHFFFAOYSA-N
MW646.46 g/mol
LogP4.37
Rot. Bonds7

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

4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(methylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155436667) has the molecular formula C27H16F6N8O5 and a molecular weight of 646.46 g/mol. Its IUPAC name is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(methylcarbamoyl)-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-(methylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID155436667
Molecular FormulaC27H16F6N8O5
Molecular Weight646.46 g/mol
Exact Mass646.11
IUPAC Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(methylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCNC(=O)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/C27H16F6N8O5/c1-34-23(42)12-6-19(21-10-40(38-36-21)13-2-4-15(24(43)44)17(8-13)26(28,29)30)35-20(7-12)22-11-41(39-37-22)14-3-5-16(25(45)46)18(9-14)27(31,32)33/h2-11H,1H3,(H,34,42)(H,43,44)(H,45,46)
InChIKeyXMTRNJSTYCWQEC-UHFFFAOYSA-N
XLogP4.37
TPSA178.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.46
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-(methylcarbamoyl)-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-(methylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 155436667) is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(methylcarbamoyl)-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-(methylcarbamoyl)-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-(methylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is CNC(=O)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-(methylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is XMTRNJSTYCWQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F6N8O5/c1-34-23(42)12-6-19(21-10-40(38-36-21)13-2-4-15(24(43)44)17(8-13)26(28,29)30)35-20(7-12)22-11-41(39-37-22)14-3-5-16(25(45)46)18(9-14)27(31,32)33/h2-11H,1H3,(H,34,42)(H,43,44)(H,45,46).
What are the key properties of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(methylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(methylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 646.46 g/mol, XLogP of 4.37, 7 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-(methylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155436667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).