3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine

C25H26F3N3O2 — CID 58993563

IUPAC3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine
SMILESCOc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C25H26F3N3O2/c1-32-23-8-7-22(30-31-23)19-13-18(14-21(15-19)25(26,27)28)16-33-17-24(9-11-29-12-10-24)20-5-3-2-4-6-20/h2-8,13-15,29H,9-12,16-17H2,1H3
InChIKeyIGUAZZIECVLTHM-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.01
Rot. Bonds7

About 3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine

3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine (PubChem CID 58993563) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine.

Molecular Properties

Compound Name3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine
PubChem CID58993563
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine
SMILESCOc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C25H26F3N3O2/c1-32-23-8-7-22(30-31-23)19-13-18(14-21(15-19)25(26,27)28)16-33-17-24(9-11-29-12-10-24)20-5-3-2-4-6-20/h2-8,13-15,29H,9-12,16-17H2,1H3
InChIKeyIGUAZZIECVLTHM-UHFFFAOYSA-N
XLogP5.01
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine?
The IUPAC name of 3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine (CID 58993563) is 3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine.
What is the SMILES notation for 3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine?
The canonical SMILES for 3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine is COc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)nn1.
What is the InChIKey of 3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine?
The InChIKey is IGUAZZIECVLTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-32-23-8-7-22(30-31-23)19-13-18(14-21(15-19)25(26,27)28)16-33-17-24(9-11-29-12-10-24)20-5-3-2-4-6-20/h2-8,13-15,29H,9-12,16-17H2,1H3.
What are the key properties of 3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine?
3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine has a molecular weight of 457.50 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridazine is sourced from PubChem (CID 58993563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).