methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate

C23H22FN3O3 — CID 172630840

IUPACmethyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccc(F)cc2)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C23H22FN3O3/c1-30-22(29)23(16-6-8-17(24)9-7-16)10-12-27(13-11-23)18-14-20(26-25-15-18)19-4-2-3-5-21(19)28/h2-9,14-15,28H,10-13H2,1H3
InChIKeyKMXQDJFGYSWOKQ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.70
Rot. Bonds4

About methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate

methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate (PubChem CID 172630840) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate
PubChem CID172630840
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Namemethyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccc(F)cc2)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C23H22FN3O3/c1-30-22(29)23(16-6-8-17(24)9-7-16)10-12-27(13-11-23)18-14-20(26-25-15-18)19-4-2-3-5-21(19)28/h2-9,14-15,28H,10-13H2,1H3
InChIKeyKMXQDJFGYSWOKQ-UHFFFAOYSA-N
XLogP3.70
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate (CID 172630840) is methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate is COC(=O)C1(c2ccc(F)cc2)CCN(c2cnnc(-c3ccccc3O)c2)CC1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate?
The InChIKey is KMXQDJFGYSWOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-30-22(29)23(16-6-8-17(24)9-7-16)10-12-27(13-11-23)18-14-20(26-25-15-18)19-4-2-3-5-21(19)28/h2-9,14-15,28H,10-13H2,1H3.
What are the key properties of methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate?
methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 172630840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).