2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

C45H44F6N8O6 — CID 157429679

IUPAC2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3n[nH]c(C4(C(F)(F)F)CC4)n3)cc2)cn1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3n[nH]c(C4(C(F)(F)F)CC4)n3)cc2)cn1
InChIInChI=1S/C23H23F3N4O3.C22H21F3N4O3/c1-21(2,20(31)32-3)13-33-17-9-8-16(12-27-17)14-4-6-15(7-5-14)18-28-19(30-29-18)22(10-11-22)23(24,25)26;1-20(2,19(30)31)12-32-16-8-7-15(11-26-16)13-3-5-14(6-4-13)17-27-18(29-28-17)21(9-10-21)22(23,24)25/h4-9,12H,10-11,13H2,1-3H3,(H,28,29,30);3-8,11H,9-10,12H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyBQJNSSMKCMXVCQ-UHFFFAOYSA-N
MW906.88 g/mol
LogP9.32
Rot. Bonds14

About 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 157429679) has the molecular formula C45H44F6N8O6 and a molecular weight of 906.88 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID157429679
Molecular FormulaC45H44F6N8O6
Molecular Weight906.88 g/mol
Exact Mass906.33
IUPAC Name2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3n[nH]c(C4(C(F)(F)F)CC4)n3)cc2)cn1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3n[nH]c(C4(C(F)(F)F)CC4)n3)cc2)cn1
InChIInChI=1S/C23H23F3N4O3.C22H21F3N4O3/c1-21(2,20(31)32-3)13-33-17-9-8-16(12-27-17)14-4-6-15(7-5-14)18-28-19(30-29-18)22(10-11-22)23(24,25)26;1-20(2,19(30)31)12-32-16-8-7-15(11-26-16)13-3-5-14(6-4-13)17-27-18(29-28-17)21(9-10-21)22(23,24)25/h4-9,12H,10-11,13H2,1-3H3,(H,28,29,30);3-8,11H,9-10,12H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyBQJNSSMKCMXVCQ-UHFFFAOYSA-N
XLogP9.32
TPSA190.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.88
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate with MolForge

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Related Compounds

US10308636, Example 57
CID 118030554
US10308636, Example 74
CID 123781429
US10308636, Example 109
CID 118030525
US10308636, Example 110
CID 118030585
3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 72543751
2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]pyridin-2-yl]pyridin-2-yl]oxycyclohexyl]acetic acid
CID 89660398
3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118020612
sodium;2,2-dimethyl-3-[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]pyridin-2-yl]oxypropanoate
CID 118020730
2,2-dimethyl-3-[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]pyridin-2-yl]oxypropanoic acid
CID 118020731
3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118020741
3-[[5-[3-fluoro-4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118020871
3-[5-[3-fluoro-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpyridin-2-yl]oxy-2,2-dimethylpropanoic acid
CID 118030419

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 157429679) is 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is CC(C)(COc1ccc(-c2ccc(-c3n[nH]c(C4(C(F)(F)F)CC4)n3)cc2)cn1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3n[nH]c(C4(C(F)(F)F)CC4)n3)cc2)cn1.
What is the InChIKey of 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is BQJNSSMKCMXVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3.C22H21F3N4O3/c1-21(2,20(31)32-3)13-33-17-9-8-16(12-27-17)14-4-6-15(7-5-14)18-28-19(30-29-18)22(10-11-22)23(24,25)26;1-20(2,19(30)31)12-32-16-8-7-15(11-26-16)13-3-5-14(6-4-13)17-27-18(29-28-17)21(9-10-21)22(23,24)25/h4-9,12H,10-11,13H2,1-3H3,(H,28,29,30);3-8,11H,9-10,12H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 906.88 g/mol, XLogP of 9.32, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 157429679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).