5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

C28H30F4N4O5 — CID 171930490

IUPAC5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Cc2ccc(F)c(C(=O)N3CCN(Cc4cccc(OC)c4)CC3)c2)n[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29FN4O3.C2HF3O2/c1-3-20-16-21(28-29-25(20)32)13-18-7-8-24(27)23(15-18)26(33)31-11-9-30(10-12-31)17-19-5-4-6-22(14-19)34-2;3-2(4,5)1(6)7/h4-8,14-16H,3,9-13,17H2,1-2H3,(H,29,32);(H,6,7)
InChIKeyUVIKJZNEJZFQND-UHFFFAOYSA-N
MW578.56 g/mol
LogP3.66
Rot. Bonds7

About 5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid

5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 171930490) has the molecular formula C28H30F4N4O5 and a molecular weight of 578.56 g/mol. Its IUPAC name is 5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
PubChem CID171930490
Molecular FormulaC28H30F4N4O5
Molecular Weight578.56 g/mol
Exact Mass578.22
IUPAC Name5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
SMILESCCc1cc(Cc2ccc(F)c(C(=O)N3CCN(Cc4cccc(OC)c4)CC3)c2)n[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29FN4O3.C2HF3O2/c1-3-20-16-21(28-29-25(20)32)13-18-7-8-24(27)23(15-18)26(33)31-11-9-30(10-12-31)17-19-5-4-6-22(14-19)34-2;3-2(4,5)1(6)7/h4-8,14-16H,3,9-13,17H2,1-2H3,(H,29,32);(H,6,7)
InChIKeyUVIKJZNEJZFQND-UHFFFAOYSA-N
XLogP3.66
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.56
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid (CID 171930490) is 5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is CCc1cc(Cc2ccc(F)c(C(=O)N3CCN(Cc4cccc(OC)c4)CC3)c2)n[nH]c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is UVIKJZNEJZFQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3.C2HF3O2/c1-3-20-16-21(28-29-25(20)32)13-18-7-8-24(27)23(15-18)26(33)31-11-9-30(10-12-31)17-19-5-4-6-22(14-19)34-2;3-2(4,5)1(6)7/h4-8,14-16H,3,9-13,17H2,1-2H3,(H,29,32);(H,6,7).
What are the key properties of 5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid?
5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 578.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[[4-fluoro-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).