3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

C56H34F12N16O10 — CID 175703148

IUPAC3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NCCCCNC(=O)c1cc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)nc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)c1)c1cc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)nc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)c1
InChIInChI=1S/C56H34F12N16O10/c57-53(58,59)43-27(49(87)88)7-3-11-39(43)81-21-35(73-77-81)31-17-25(18-32(71-31)36-22-82(78-74-36)40-12-4-8-28(50(89)90)44(40)54(60,61)62)47(85)69-15-1-2-16-70-48(86)26-19-33(37-23-83(79-75-37)41-13-5-9-29(51(91)92)45(41)55(63,64)65)72-34(20-26)38-24-84(80-76-38)42-14-6-10-30(52(93)94)46(42)56(66,67)68/h3-14,17-24H,1-2,15-16H2,(H,69,85)(H,70,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)
InChIKeyVZFLFQNFSDNJKN-UHFFFAOYSA-N
MW1318.97 g/mol
LogP9.28
Rot. Bonds19

About 3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid

3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 175703148) has the molecular formula C56H34F12N16O10 and a molecular weight of 1318.97 g/mol. Its IUPAC name is 3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID175703148
Molecular FormulaC56H34F12N16O10
Molecular Weight1318.97 g/mol
Exact Mass1318.25
IUPAC Name3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(NCCCCNC(=O)c1cc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)nc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)c1)c1cc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)nc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)c1
InChIInChI=1S/C56H34F12N16O10/c57-53(58,59)43-27(49(87)88)7-3-11-39(43)81-21-35(73-77-81)31-17-25(18-32(71-31)36-22-82(78-74-36)40-12-4-8-28(50(89)90)44(40)54(60,61)62)47(85)69-15-1-2-16-70-48(86)26-19-33(37-23-83(79-75-37)41-13-5-9-29(51(91)92)45(41)55(63,64)65)72-34(20-26)38-24-84(80-76-38)42-14-6-10-30(52(93)94)46(42)56(66,67)68/h3-14,17-24H,1-2,15-16H2,(H,69,85)(H,70,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)
InChIKeyVZFLFQNFSDNJKN-UHFFFAOYSA-N
XLogP9.28
TPSA356.02 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001318.97
LogP ≤ 59.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 175703148) is 3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is O=C(NCCCCNC(=O)c1cc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)nc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)c1)c1cc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)nc(-c2cn(-c3cccc(C(=O)O)c3C(F)(F)F)nn2)c1.
What is the InChIKey of 3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is VZFLFQNFSDNJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F12N16O10/c57-53(58,59)43-27(49(87)88)7-3-11-39(43)81-21-35(73-77-81)31-17-25(18-32(71-31)36-22-82(78-74-36)40-12-4-8-28(50(89)90)44(40)54(60,61)62)47(85)69-15-1-2-16-70-48(86)26-19-33(37-23-83(79-75-37)41-13-5-9-29(51(91)92)45(41)55(63,64)65)72-34(20-26)38-24-84(80-76-38)42-14-6-10-30(52(93)94)46(42)56(66,67)68/h3-14,17-24H,1-2,15-16H2,(H,69,85)(H,70,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94).
What are the key properties of 3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid?
3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 1318.97 g/mol, XLogP of 9.28, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[[2,6-bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 175703148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).