4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

C28H18F6N8O5 — CID 177154814

IUPAC4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1ccc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc1-c1cn(-c2ccc(C(=O)O)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C28H18F6N8O5/c1-2-35-24(43)17-7-8-20(21-11-41(39-37-21)13-3-5-15(25(44)45)18(9-13)27(29,30)31)36-23(17)22-12-42(40-38-22)14-4-6-16(26(46)47)19(10-14)28(32,33)34/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47)
InChIKeyZYNWOUJCXBGJDZ-UHFFFAOYSA-N
MW660.49 g/mol
LogP4.76
Rot. Bonds8

About 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 177154814) has the molecular formula C28H18F6N8O5 and a molecular weight of 660.49 g/mol. Its IUPAC name is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID177154814
Molecular FormulaC28H18F6N8O5
Molecular Weight660.49 g/mol
Exact Mass660.13
IUPAC Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1ccc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc1-c1cn(-c2ccc(C(=O)O)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C28H18F6N8O5/c1-2-35-24(43)17-7-8-20(21-11-41(39-37-21)13-3-5-15(25(44)45)18(9-13)27(29,30)31)36-23(17)22-12-42(40-38-22)14-4-6-16(26(46)47)19(10-14)28(32,33)34/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47)
InChIKeyZYNWOUJCXBGJDZ-UHFFFAOYSA-N
XLogP4.76
TPSA178.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.49
LogP ≤ 54.76
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]-5-(ethylcarbamoyl)-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]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 177154814) is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-5-(ethylcarbamoyl)-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]-5-(ethylcarbamoyl)-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]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is CCNC(=O)c1ccc(-c2cn(-c3ccc(C(=O)O)c(C(F)(F)F)c3)nn2)nc1-c1cn(-c2ccc(C(=O)O)c(C(F)(F)F)c2)nn1.
What is the InChIKey of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is ZYNWOUJCXBGJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N8O5/c1-2-35-24(43)17-7-8-20(21-11-41(39-37-21)13-3-5-15(25(44)45)18(9-13)27(29,30)31)36-23(17)22-12-42(40-38-22)14-4-6-16(26(46)47)19(10-14)28(32,33)34/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47).
What are the key properties of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 660.49 g/mol, XLogP of 4.76, 8 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]-5-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 177154814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).