2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C16H22F3N3O2 — CID 126935558

IUPAC2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC(O)C(F)(F)F)CC1)CCC2
InChIInChI=1S/C16H22F3N3O2/c17-16(18,19)14(23)9-20-11-4-6-12(7-5-11)22-15(24)8-10-2-1-3-13(10)21-22/h8,11-12,14,20,23H,1-7,9H2
InChIKeyXPFZWJPCKYQTDI-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126935558) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126935558
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1C1CCC(NCC(O)C(F)(F)F)CC1)CCC2
InChIInChI=1S/C16H22F3N3O2/c17-16(18,19)14(23)9-20-11-4-6-12(7-5-11)22-15(24)8-10-2-1-3-13(10)21-22/h8,11-12,14,20,23H,1-7,9H2
InChIKeyXPFZWJPCKYQTDI-UHFFFAOYSA-N
XLogP1.73
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126935558) is 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1C1CCC(NCC(O)C(F)(F)F)CC1)CCC2.
What is the InChIKey of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is XPFZWJPCKYQTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c17-16(18,19)14(23)9-20-11-4-6-12(7-5-11)22-15(24)8-10-2-1-3-13(10)21-22/h8,11-12,14,20,23H,1-7,9H2.
What are the key properties of 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 345.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126935558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).