2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid

C44H49F4N7O7 — CID 175796095

IUPAC2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C(CCN1CCC(c2ccc(OC3CCC(=O)NC3=O)cc2)CC1)CC1(c2ccccc2)CC(c2ccnnc2-c2cc(F)ccc2O)NCC1N.O=C(O)C(F)(F)F
InChIInChI=1S/C42H48FN7O5.C2HF3O2/c43-30-8-11-35(51)33(22-30)39-32(14-18-47-49-39)34-24-42(37(44)25-46-34,29-4-2-1-3-5-29)23-28(40(45)53)17-21-50-19-15-27(16-20-50)26-6-9-31(10-7-26)55-36-12-13-38(52)48-41(36)54;3-2(4,5)1(6)7/h1-11,14,18,22,27-28,34,36-37,46,51H,12-13,15-17,19-21,23-25,44H2,(H2,45,53)(H,48,52,54);(H,6,7)
InChIKeyFZNQOOWGIDNFCD-UHFFFAOYSA-N
MW863.91 g/mol
LogP4.87
Rot. Bonds12

About 2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid

2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 175796095) has the molecular formula C44H49F4N7O7 and a molecular weight of 863.91 g/mol. Its IUPAC name is 2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID175796095
Molecular FormulaC44H49F4N7O7
Molecular Weight863.91 g/mol
Exact Mass863.36
IUPAC Name2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C(CCN1CCC(c2ccc(OC3CCC(=O)NC3=O)cc2)CC1)CC1(c2ccccc2)CC(c2ccnnc2-c2cc(F)ccc2O)NCC1N.O=C(O)C(F)(F)F
InChIInChI=1S/C42H48FN7O5.C2HF3O2/c43-30-8-11-35(51)33(22-30)39-32(14-18-47-49-39)34-24-42(37(44)25-46-34,29-4-2-1-3-5-29)23-28(40(45)53)17-21-50-19-15-27(16-20-50)26-6-9-31(10-7-26)55-36-12-13-38(52)48-41(36)54;3-2(4,5)1(6)7/h1-11,14,18,22,27-28,34,36-37,46,51H,12-13,15-17,19-21,23-25,44H2,(H2,45,53)(H,48,52,54);(H,6,7)
InChIKeyFZNQOOWGIDNFCD-UHFFFAOYSA-N
XLogP4.87
TPSA223.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.91
LogP ≤ 54.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid (CID 175796095) is 2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid is NC(=O)C(CCN1CCC(c2ccc(OC3CCC(=O)NC3=O)cc2)CC1)CC1(c2ccccc2)CC(c2ccnnc2-c2cc(F)ccc2O)NCC1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FZNQOOWGIDNFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48FN7O5.C2HF3O2/c43-30-8-11-35(51)33(22-30)39-32(14-18-47-49-39)34-24-42(37(44)25-46-34,29-4-2-1-3-5-29)23-28(40(45)53)17-21-50-19-15-27(16-20-50)26-6-9-31(10-7-26)55-36-12-13-38(52)48-41(36)54;3-2(4,5)1(6)7/h1-11,14,18,22,27-28,34,36-37,46,51H,12-13,15-17,19-21,23-25,44H2,(H2,45,53)(H,48,52,54);(H,6,7).
What are the key properties of 2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid?
2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 863.91 g/mol, XLogP of 4.87, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[3-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methyl]-4-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175796095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).