N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide

C22H27F3N4O2 — CID 16731685

IUPACN-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C22H27F3N4O2/c1-15(2)9-12-26-21(30)18-7-8-20(28-27-18)29-13-10-16(11-14-29)31-19-6-4-3-5-17(19)22(23,24)25/h3-8,15-16H,9-14H2,1-2H3,(H,26,30)
InChIKeyVVRXTWRWBQJHOU-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.32
Rot. Bonds7

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

N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 16731685) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID16731685
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC NameN-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1
InChIInChI=1S/C22H27F3N4O2/c1-15(2)9-12-26-21(30)18-7-8-20(28-27-18)29-13-10-16(11-14-29)31-19-6-4-3-5-17(19)22(23,24)25/h3-8,15-16H,9-14H2,1-2H3,(H,26,30)
InChIKeyVVRXTWRWBQJHOU-UHFFFAOYSA-N
XLogP4.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide (CID 16731685) is N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide is CC(C)CCNC(=O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1.
What is the InChIKey of N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is VVRXTWRWBQJHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-15(2)9-12-26-21(30)18-7-8-20(28-27-18)29-13-10-16(11-14-29)31-19-6-4-3-5-17(19)22(23,24)25/h3-8,15-16H,9-14H2,1-2H3,(H,26,30).
What are the key properties of N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide?
N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 16731685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).