[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone

C24H23F3N4O3 — CID 139424774

IUPAC[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC(c3ccc(N)nn3)CC2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H23F3N4O3/c1-33-21-14-17(4-7-19(21)15-2-5-18(6-3-15)34-24(25,26)27)23(32)31-12-10-16(11-13-31)20-8-9-22(28)30-29-20/h2-9,14,16H,10-13H2,1H3,(H2,28,30)
InChIKeyKEOIYBBFEGBSRF-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.65
Rot. Bonds5

About [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone

[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone (PubChem CID 139424774) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone
PubChem CID139424774
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone
SMILESCOc1cc(C(=O)N2CCC(c3ccc(N)nn3)CC2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H23F3N4O3/c1-33-21-14-17(4-7-19(21)15-2-5-18(6-3-15)34-24(25,26)27)23(32)31-12-10-16(11-13-31)20-8-9-22(28)30-29-20/h2-9,14,16H,10-13H2,1H3,(H2,28,30)
InChIKeyKEOIYBBFEGBSRF-UHFFFAOYSA-N
XLogP4.65
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone?
The IUPAC name of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone (CID 139424774) is [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone.
What is the SMILES notation for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone?
The canonical SMILES for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone is COc1cc(C(=O)N2CCC(c3ccc(N)nn3)CC2)ccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone?
The InChIKey is KEOIYBBFEGBSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-33-21-14-17(4-7-19(21)15-2-5-18(6-3-15)34-24(25,26)27)23(32)31-12-10-16(11-13-31)20-8-9-22(28)30-29-20/h2-9,14,16H,10-13H2,1H3,(H2,28,30).
What are the key properties of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone?
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone has a molecular weight of 472.47 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[3-methoxy-4-[4-(trifluoromethoxy)phenyl]phenyl]methanone is sourced from PubChem (CID 139424774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).