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

C29H18F6N8O5 — CID 155436480

IUPAC4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(cyclopropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NC1CC1)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/C29H18F6N8O5/c30-28(31,32)19-9-15(3-5-17(19)26(45)46)42-11-23(38-40-42)21-7-13(25(44)36-14-1-2-14)8-22(37-21)24-12-43(41-39-24)16-4-6-18(27(47)48)20(10-16)29(33,34)35/h3-12,14H,1-2H2,(H,36,44)(H,45,46)(H,47,48)
InChIKeyAKZJFCFVAQTJBR-UHFFFAOYSA-N
MW672.50 g/mol
LogP4.90
Rot. Bonds8

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

4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(cyclopropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155436480) has the molecular formula C29H18F6N8O5 and a molecular weight of 672.50 g/mol. Its IUPAC name is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID155436480
Molecular FormulaC29H18F6N8O5
Molecular Weight672.50 g/mol
Exact Mass672.13
IUPAC Name4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(cyclopropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NC1CC1)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/C29H18F6N8O5/c30-28(31,32)19-9-15(3-5-17(19)26(45)46)42-11-23(38-40-42)21-7-13(25(44)36-14-1-2-14)8-22(37-21)24-12-43(41-39-24)16-4-6-18(27(47)48)20(10-16)29(33,34)35/h3-12,14H,1-2H2,(H,36,44)(H,45,46)(H,47,48)
InChIKeyAKZJFCFVAQTJBR-UHFFFAOYSA-N
XLogP4.90
TPSA178.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.50
LogP ≤ 54.90
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-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 155436480) is 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is O=C(NC1CC1)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-(cyclopropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is AKZJFCFVAQTJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6N8O5/c30-28(31,32)19-9-15(3-5-17(19)26(45)46)42-11-23(38-40-42)21-7-13(25(44)36-14-1-2-14)8-22(37-21)24-12-43(41-39-24)16-4-6-18(27(47)48)20(10-16)29(33,34)35/h3-12,14H,1-2H2,(H,36,44)(H,45,46)(H,47,48).
What are the key properties of 4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(cyclopropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[4-[6-[1-[4-carboxy-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(cyclopropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 672.50 g/mol, XLogP of 4.90, 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]-4-(cyclopropylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155436480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).