2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid

C25H24F3N3O3 — CID 66615919

IUPAC2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(OC(F)(F)F)cc4)nn3)cc2)CC1
InChIInChI=1S/C25H24F3N3O3/c26-25(27,28)34-21-11-9-20(10-12-21)29-23-14-13-22(30-31-23)19-7-5-18(6-8-19)17-3-1-16(2-4-17)15-24(32)33/h5-14,16-17H,1-4,15H2,(H,29,31)(H,32,33)
InChIKeyGNDXBCRNHNJLDK-UHFFFAOYSA-N
MW471.48 g/mol
LogP6.53
Rot. Bonds7

About 2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 66615919) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid
PubChem CID66615919
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(OC(F)(F)F)cc4)nn3)cc2)CC1
InChIInChI=1S/C25H24F3N3O3/c26-25(27,28)34-21-11-9-20(10-12-21)29-23-14-13-22(30-31-23)19-7-5-18(6-8-19)17-3-1-16(2-4-17)15-24(32)33/h5-14,16-17H,1-4,15H2,(H,29,31)(H,32,33)
InChIKeyGNDXBCRNHNJLDK-UHFFFAOYSA-N
XLogP6.53
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid (CID 66615919) is 2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(OC(F)(F)F)cc4)nn3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is GNDXBCRNHNJLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c26-25(27,28)34-21-11-9-20(10-12-21)29-23-14-13-22(30-31-23)19-7-5-18(6-8-19)17-3-1-16(2-4-17)15-24(32)33/h5-14,16-17H,1-4,15H2,(H,29,31)(H,32,33).
What are the key properties of 2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 471.48 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[4-(trifluoromethoxy)anilino]pyridazin-3-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 66615919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).