2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol

C12H16ClF3N4O — CID 171545226

IUPAC2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol
SMILESOCCN1CCC[C@@H](Nc2cc(C(F)(F)F)c(Cl)nn2)C1
InChIInChI=1S/C12H16ClF3N4O/c13-11-9(12(14,15)16)6-10(18-19-11)17-8-2-1-3-20(7-8)4-5-21/h6,8,21H,1-5,7H2,(H,17,18)/t8-/m1/s1
InChIKeyHUWPAJFZFYCKAP-MRVPVSSYSA-N
MW324.73 g/mol
LogP2.02
Rot. Bonds4

About 2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol

2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol (PubChem CID 171545226) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is 2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol
PubChem CID171545226
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol
SMILESOCCN1CCC[C@@H](Nc2cc(C(F)(F)F)c(Cl)nn2)C1
InChIInChI=1S/C12H16ClF3N4O/c13-11-9(12(14,15)16)6-10(18-19-11)17-8-2-1-3-20(7-8)4-5-21/h6,8,21H,1-5,7H2,(H,17,18)/t8-/m1/s1
InChIKeyHUWPAJFZFYCKAP-MRVPVSSYSA-N
XLogP2.02
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol (CID 171545226) is 2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol is OCCN1CCC[C@@H](Nc2cc(C(F)(F)F)c(Cl)nn2)C1.
What is the InChIKey of 2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol?
The InChIKey is HUWPAJFZFYCKAP-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c13-11-9(12(14,15)16)6-10(18-19-11)17-8-2-1-3-20(7-8)4-5-21/h6,8,21H,1-5,7H2,(H,17,18)/t8-/m1/s1.
What are the key properties of 2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol?
2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol has a molecular weight of 324.73 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]ethanol is sourced from PubChem (CID 171545226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).