5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

C33H35F4N7O5 — CID 137103509

IUPAC5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
SMILESCCc1cc(OC(C)CN(C)C)c(F)c(C(Cc2ccc(-c3noc(C)n3)cc2)c2nn(-c3ccccn3)c(=O)[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34FN7O3.C2HF3O2/c1-6-21-15-24(28(32)26(17-21)41-19(2)18-38(4)5)25(30-35-31(40)39(36-30)27-9-7-8-14-33-27)16-22-10-12-23(13-11-22)29-34-20(3)42-37-29;3-2(4,5)1(6)7/h7-15,17,19,25H,6,16,18H2,1-5H3,(H,35,36,40);(H,6,7)
InChIKeyKATQCWXDEFHBBZ-UHFFFAOYSA-N
MW685.68 g/mol
LogP5.35
Rot. Bonds11

About 5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 137103509) has the molecular formula C33H35F4N7O5 and a molecular weight of 685.68 g/mol. Its IUPAC name is 5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID137103509
Molecular FormulaC33H35F4N7O5
Molecular Weight685.68 g/mol
Exact Mass685.26
IUPAC Name5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
SMILESCCc1cc(OC(C)CN(C)C)c(F)c(C(Cc2ccc(-c3noc(C)n3)cc2)c2nn(-c3ccccn3)c(=O)[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34FN7O3.C2HF3O2/c1-6-21-15-24(28(32)26(17-21)41-19(2)18-38(4)5)25(30-35-31(40)39(36-30)27-9-7-8-14-33-27)16-22-10-12-23(13-11-22)29-34-20(3)42-37-29;3-2(4,5)1(6)7/h7-15,17,19,25H,6,16,18H2,1-5H3,(H,35,36,40);(H,6,7)
InChIKeyKATQCWXDEFHBBZ-UHFFFAOYSA-N
XLogP5.35
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.68
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (CID 137103509) is 5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is CCc1cc(OC(C)CN(C)C)c(F)c(C(Cc2ccc(-c3noc(C)n3)cc2)c2nn(-c3ccccn3)c(=O)[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is KATQCWXDEFHBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3.C2HF3O2/c1-6-21-15-24(28(32)26(17-21)41-19(2)18-38(4)5)25(30-35-31(40)39(36-30)27-9-7-8-14-33-27)16-22-10-12-23(13-11-22)29-34-20(3)42-37-29;3-2(4,5)1(6)7/h7-15,17,19,25H,6,16,18H2,1-5H3,(H,35,36,40);(H,6,7).
What are the key properties of 5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 685.68 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-2-pyridin-2-yl-4H-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137103509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).