5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid

C30H23F3N8O6 — CID 165069850

IUPAC5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(-n2cc(-c3cc(C(=O)N4CCOCC4)cc(-c4cn(-c5ccc(C(F)(F)F)c(C(=O)O)c5)nn4)n3)nn2)cc1C(=O)O
InChIInChI=1S/C30H23F3N8O6/c1-16-2-3-18(12-20(16)28(43)44)40-14-25(35-37-40)23-10-17(27(42)39-6-8-47-9-7-39)11-24(34-23)26-15-41(38-36-26)19-4-5-22(30(31,32)33)21(13-19)29(45)46/h2-5,10-15H,6-9H2,1H3,(H,43,44)(H,45,46)
InChIKeySOPUGQFZQSTCMN-UHFFFAOYSA-N
MW648.56 g/mol
LogP3.77
Rot. Bonds7

About 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid

5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid (PubChem CID 165069850) has the molecular formula C30H23F3N8O6 and a molecular weight of 648.56 g/mol. Its IUPAC name is 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid
PubChem CID165069850
Molecular FormulaC30H23F3N8O6
Molecular Weight648.56 g/mol
Exact Mass648.17
IUPAC Name5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid
SMILESCc1ccc(-n2cc(-c3cc(C(=O)N4CCOCC4)cc(-c4cn(-c5ccc(C(F)(F)F)c(C(=O)O)c5)nn4)n3)nn2)cc1C(=O)O
InChIInChI=1S/C30H23F3N8O6/c1-16-2-3-18(12-20(16)28(43)44)40-14-25(35-37-40)23-10-17(27(42)39-6-8-47-9-7-39)11-24(34-23)26-15-41(38-36-26)19-4-5-22(30(31,32)33)21(13-19)29(45)46/h2-5,10-15H,6-9H2,1H3,(H,43,44)(H,45,46)
InChIKeySOPUGQFZQSTCMN-UHFFFAOYSA-N
XLogP3.77
TPSA178.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[4-[4-(azetidine-1-carbonyl)-6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid;azetidin-1-yl-(2,6-diethynyl-4-pyridinyl)methanone
CID 165044789
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-[1-[3-(morpholine-4-carbonylamino)phenyl]triazol-4-yl]pyridine-4-carboxylic acid
CID 175412831
7-bromo-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228324
[4-[4-[3-(hydroxymethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 123578316
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
5-(hydroxymethyl)-3-[1-[4-(morpholine-4-carbonyl)phenyl]triazol-4-yl]indazole-1-carboxylic acid
CID 123619874
[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 30850391
2-[1-(3-methylphenyl)triazol-4-yl]pyridine-4-carboxylic acid
CID 122191456
4-[4-[4-[2,6-bis[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-pyridinyl]-4-oxobutyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 160645761
4-[4-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 139314616
(3,4-dimethylphenyl)-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone
CID 110365079

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid (CID 165069850) is 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid is Cc1ccc(-n2cc(-c3cc(C(=O)N4CCOCC4)cc(-c4cn(-c5ccc(C(F)(F)F)c(C(=O)O)c5)nn4)n3)nn2)cc1C(=O)O.
What is the InChIKey of 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid?
The InChIKey is SOPUGQFZQSTCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N8O6/c1-16-2-3-18(12-20(16)28(43)44)40-14-25(35-37-40)23-10-17(27(42)39-6-8-47-9-7-39)11-24(34-23)26-15-41(38-36-26)19-4-5-22(30(31,32)33)21(13-19)29(45)46/h2-5,10-15H,6-9H2,1H3,(H,43,44)(H,45,46).
What are the key properties of 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid?
5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid has a molecular weight of 648.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[1-[3-carboxy-4-(trifluoromethyl)phenyl]triazol-4-yl]-4-(morpholine-4-carbonyl)-2-pyridinyl]triazol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 165069850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).