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

C28H18F6N8O5 — CID 155436521

IUPAC3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3cc(C(=O)O)cc(C(F)(F)F)c3)nn2)nc(-c2cn(-c3cc(C(=O)O)cc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C28H18F6N8O5/c1-2-35-24(43)13-7-20(22-11-41(39-37-22)18-5-14(25(44)45)3-16(9-18)27(29,30)31)36-21(8-13)23-12-42(40-38-23)19-6-15(26(46)47)4-17(10-19)28(32,33)34/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47)
InChIKeyOWAMUBWNTLRNHV-UHFFFAOYSA-N
MW660.49 g/mol
LogP4.76
Rot. Bonds8

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

3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 155436521) has the molecular formula C28H18F6N8O5 and a molecular weight of 660.49 g/mol. Its IUPAC name is 3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID155436521
Molecular FormulaC28H18F6N8O5
Molecular Weight660.49 g/mol
Exact Mass660.13
IUPAC Name3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3cc(C(=O)O)cc(C(F)(F)F)c3)nn2)nc(-c2cn(-c3cc(C(=O)O)cc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C28H18F6N8O5/c1-2-35-24(43)13-7-20(22-11-41(39-37-22)18-5-14(25(44)45)3-16(9-18)27(29,30)31)36-21(8-13)23-12-42(40-38-23)19-6-15(26(46)47)4-17(10-19)28(32,33)34/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47)
InChIKeyOWAMUBWNTLRNHV-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 3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid (CID 155436521) is 3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid is CCNC(=O)c1cc(-c2cn(-c3cc(C(=O)O)cc(C(F)(F)F)c3)nn2)nc(-c2cn(-c3cc(C(=O)O)cc(C(F)(F)F)c3)nn2)c1.
What is the InChIKey of 3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is OWAMUBWNTLRNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N8O5/c1-2-35-24(43)13-7-20(22-11-41(39-37-22)18-5-14(25(44)45)3-16(9-18)27(29,30)31)36-21(8-13)23-12-42(40-38-23)19-6-15(26(46)47)4-17(10-19)28(32,33)34/h3-12H,2H2,1H3,(H,35,43)(H,44,45)(H,46,47).
What are the key properties of 3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid?
3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(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 3-[4-[6-[1-[3-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155436521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).