2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C37H40F4N6O7 — CID 137036676

IUPAC2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(OCC(C)(C)CN(C)C)c(F)c(C(Cc2ccc(-c3noc(C)n3)cc2)c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H39FN6O5.C2HF3O2/c1-7-22-16-26(30(36)29(18-22)46-20-35(3,4)19-41(5)6)27(17-23-12-14-24(15-13-23)31-37-21(2)47-40-31)32-38-34(45)42(39-32)28-11-9-8-10-25(28)33(43)44;3-2(4,5)1(6)7/h8-16,18,27H,7,17,19-20H2,1-6H3,(H,43,44)(H,38,39,45);(H,6,7)
InChIKeyULZMZTORMQTANH-UHFFFAOYSA-N
MW756.75 g/mol
LogP6.29
Rot. Bonds13

About 2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 137036676) has the molecular formula C37H40F4N6O7 and a molecular weight of 756.75 g/mol. Its IUPAC name is 2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID137036676
Molecular FormulaC37H40F4N6O7
Molecular Weight756.75 g/mol
Exact Mass756.29
IUPAC Name2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(OCC(C)(C)CN(C)C)c(F)c(C(Cc2ccc(-c3noc(C)n3)cc2)c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H39FN6O5.C2HF3O2/c1-7-22-16-26(30(36)29(18-22)46-20-35(3,4)19-41(5)6)27(17-23-12-14-24(15-13-23)31-37-21(2)47-40-31)32-38-34(45)42(39-32)28-11-9-8-10-25(28)33(43)44;3-2(4,5)1(6)7/h8-16,18,27H,7,17,19-20H2,1-6H3,(H,43,44)(H,38,39,45);(H,6,7)
InChIKeyULZMZTORMQTANH-UHFFFAOYSA-N
XLogP6.29
TPSA176.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.75
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 137036676) is 2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CCc1cc(OCC(C)(C)CN(C)C)c(F)c(C(Cc2ccc(-c3noc(C)n3)cc2)c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ULZMZTORMQTANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O5.C2HF3O2/c1-7-22-16-26(30(36)29(18-22)46-20-35(3,4)19-41(5)6)27(17-23-12-14-24(15-13-23)31-37-21(2)47-40-31)32-38-34(45)42(39-32)28-11-9-8-10-25(28)33(43)44;3-2(4,5)1(6)7/h8-16,18,27H,7,17,19-20H2,1-6H3,(H,43,44)(H,38,39,45);(H,6,7).
What are the key properties of 2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 756.75 g/mol, XLogP of 6.29, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137036676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).