4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one

C42H37FN4O3 — CID 25015704

IUPAC4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCC(C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2OC(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C42H37FN4O3/c1-30(34-22-23-36(37(43)28-34)31-14-6-2-7-15-31)41(48)46-26-24-45(25-27-46)38-29-44-47(35-20-12-5-13-21-35)42(49)40(38)50-39(32-16-8-3-9-17-32)33-18-10-4-11-19-33/h2-23,28-30,39H,24-27H2,1H3
InChIKeyRKEODTTYBMZJDL-UHFFFAOYSA-N
MW664.78 g/mol
LogP7.66
Rot. Bonds9

About 4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one

4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 25015704) has the molecular formula C42H37FN4O3 and a molecular weight of 664.78 g/mol. Its IUPAC name is 4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID25015704
Molecular FormulaC42H37FN4O3
Molecular Weight664.78 g/mol
Exact Mass664.28
IUPAC Name4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCC(C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2OC(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C42H37FN4O3/c1-30(34-22-23-36(37(43)28-34)31-14-6-2-7-15-31)41(48)46-26-24-45(25-27-46)38-29-44-47(35-20-12-5-13-21-35)42(49)40(38)50-39(32-16-8-3-9-17-32)33-18-10-4-11-19-33/h2-23,28-30,39H,24-27H2,1H3
InChIKeyRKEODTTYBMZJDL-UHFFFAOYSA-N
XLogP7.66
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.78
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one (CID 25015704) is 4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one is CC(C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2OC(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is RKEODTTYBMZJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN4O3/c1-30(34-22-23-36(37(43)28-34)31-14-6-2-7-15-31)41(48)46-26-24-45(25-27-46)38-29-44-47(35-20-12-5-13-21-35)42(49)40(38)50-39(32-16-8-3-9-17-32)33-18-10-4-11-19-33/h2-23,28-30,39H,24-27H2,1H3.
What are the key properties of 4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 664.78 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 25015704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).