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

C40H30F6N8O3 — CID 175703230

IUPAC3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane
SMILESC.CCNC(=O)c1cc(-c2cn(-c3cccc(-c4cccc(C(F)(F)F)c4)c3)nn2)nc(-c2cn(-c3c(-c4ccccc4)ccc(C(=O)O)c3C(F)(F)F)nn2)c1
InChIInChI=1S/C39H26F6N8O3.CH4/c1-2-46-36(54)25-18-30(32-20-52(50-48-32)27-13-7-11-24(17-27)23-10-6-12-26(16-23)38(40,41)42)47-31(19-25)33-21-53(51-49-33)35-28(22-8-4-3-5-9-22)14-15-29(37(55)56)34(35)39(43,44)45;/h3-21H,2H2,1H3,(H,46,54)(H,55,56);1H4
InChIKeyFVIARJLSAAOTJU-UHFFFAOYSA-N
MW784.72 g/mol
LogP9.03
Rot. Bonds9

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

3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane (PubChem CID 175703230) has the molecular formula C40H30F6N8O3 and a molecular weight of 784.72 g/mol. Its IUPAC name is 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane.

Molecular Properties

Compound Name3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane
PubChem CID175703230
Molecular FormulaC40H30F6N8O3
Molecular Weight784.72 g/mol
Exact Mass784.23
IUPAC Name3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane
SMILESC.CCNC(=O)c1cc(-c2cn(-c3cccc(-c4cccc(C(F)(F)F)c4)c3)nn2)nc(-c2cn(-c3c(-c4ccccc4)ccc(C(=O)O)c3C(F)(F)F)nn2)c1
InChIInChI=1S/C39H26F6N8O3.CH4/c1-2-46-36(54)25-18-30(32-20-52(50-48-32)27-13-7-11-24(17-27)23-10-6-12-26(16-23)38(40,41)42)47-31(19-25)33-21-53(51-49-33)35-28(22-8-4-3-5-9-22)14-15-29(37(55)56)34(35)39(43,44)45;/h3-21H,2H2,1H3,(H,46,54)(H,55,56);1H4
InChIKeyFVIARJLSAAOTJU-UHFFFAOYSA-N
XLogP9.03
TPSA140.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.72
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane with MolForge

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Related Compounds

4-[3-[4-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid
CID 155446379
2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid
CID 177154904
4-[3-[[(Z)-2-[6-[1-[3-[4-carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]phenyl]-2-(trifluoromethyl)benzoic acid
CID 164735953
5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 155436742
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
4-[4-[4-(benzylcarbamoyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 155436744
(2S)-2-[[4-[4-[6-[1-[4-acetyl-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 177155025
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
(2S)-2-[[4-[[(Z)-2-diazenyl-2-[6-[1-[4-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-3-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]ethenyl]amino]-2-(trifluoromethyl)benzoyl]amino]butanedioic acid
CID 164735992
4-[[(Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]-2-diazenylethenyl]amino]-2-hydroxybenzoic acid
CID 164735996
methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 138741012

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane?
The IUPAC name of 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane (CID 175703230) is 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane.
What is the SMILES notation for 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane?
The canonical SMILES for 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane is C.CCNC(=O)c1cc(-c2cn(-c3cccc(-c4cccc(C(F)(F)F)c4)c3)nn2)nc(-c2cn(-c3c(-c4ccccc4)ccc(C(=O)O)c3C(F)(F)F)nn2)c1.
What is the InChIKey of 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane?
The InChIKey is FVIARJLSAAOTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26F6N8O3.CH4/c1-2-46-36(54)25-18-30(32-20-52(50-48-32)27-13-7-11-24(17-27)23-10-6-12-26(16-23)38(40,41)42)47-31(19-25)33-21-53(51-49-33)35-28(22-8-4-3-5-9-22)14-15-29(37(55)56)34(35)39(43,44)45;/h3-21H,2H2,1H3,(H,46,54)(H,55,56);1H4.
What are the key properties of 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane?
3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane has a molecular weight of 784.72 g/mol, XLogP of 9.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane is sourced from PubChem (CID 175703230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).