3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine

C20H21F6N3O2 — CID 162103877

IUPAC3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine
SMILESCCCOc1cc(C(F)(F)F)ccc1OC1CCCCN1c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C20H21F6N3O2/c1-2-11-30-15-12-13(19(21,22)23)6-7-14(15)31-18-5-3-4-10-29(18)17-9-8-16(27-28-17)20(24,25)26/h6-9,12,18H,2-5,10-11H2,1H3
InChIKeyZFGCIUWFGXXRAT-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.70
Rot. Bonds6

About 3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine

3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine (PubChem CID 162103877) has the molecular formula C20H21F6N3O2 and a molecular weight of 449.40 g/mol. Its IUPAC name is 3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine
PubChem CID162103877
Molecular FormulaC20H21F6N3O2
Molecular Weight449.40 g/mol
Exact Mass449.15
IUPAC Name3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine
SMILESCCCOc1cc(C(F)(F)F)ccc1OC1CCCCN1c1ccc(C(F)(F)F)nn1
InChIInChI=1S/C20H21F6N3O2/c1-2-11-30-15-12-13(19(21,22)23)6-7-14(15)31-18-5-3-4-10-29(18)17-9-8-16(27-28-17)20(24,25)26/h6-9,12,18H,2-5,10-11H2,1H3
InChIKeyZFGCIUWFGXXRAT-UHFFFAOYSA-N
XLogP5.70
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 87099992
1-(2-methylpropanoyl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 30747986
(3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine
CID 67135728
cyclopropyl-[2-propoxy-5-(trifluoromethyl)phenyl]methanone
CID 82262902
(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 53303876
3-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-6-(trifluoromethyl)pyridazine
CID 129487497
1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
CID 154005401
8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 87368781
N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine
CID 154558513
4-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672202
1-benzyl-6-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]-7-oxa-1-azoniabicyclo[4.2.0]octan-8-one
CID 87635862
4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
CID 133419215

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine (CID 162103877) is 3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine is CCCOc1cc(C(F)(F)F)ccc1OC1CCCCN1c1ccc(C(F)(F)F)nn1.
What is the InChIKey of 3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine?
The InChIKey is ZFGCIUWFGXXRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O2/c1-2-11-30-15-12-13(19(21,22)23)6-7-14(15)31-18-5-3-4-10-29(18)17-9-8-16(27-28-17)20(24,25)26/h6-9,12,18H,2-5,10-11H2,1H3.
What are the key properties of 3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine?
3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine has a molecular weight of 449.40 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 162103877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).