2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide

C14H14F6N6O — CID 164630356

IUPAC2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C14H14F6N6O/c1-7-8(21-12(27)14(18,19)20)3-2-6-25(7)10-5-4-9-22-23-11(13(15,16)17)26(9)24-10/h4-5,7-8H,2-3,6H2,1H3,(H,21,27)/t7-,8-/m0/s1
InChIKeyKJIUGBFVGGEFFG-YUMQZZPRSA-N
MW396.30 g/mol
LogP2.18
Rot. Bonds2

About 2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide

2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide (PubChem CID 164630356) has the molecular formula C14H14F6N6O and a molecular weight of 396.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide
PubChem CID164630356
Molecular FormulaC14H14F6N6O
Molecular Weight396.30 g/mol
Exact Mass396.11
IUPAC Name2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C14H14F6N6O/c1-7-8(21-12(27)14(18,19)20)3-2-6-25(7)10-5-4-9-22-23-11(13(15,16)17)26(9)24-10/h4-5,7-8H,2-3,6H2,1H3,(H,21,27)/t7-,8-/m0/s1
InChIKeyKJIUGBFVGGEFFG-YUMQZZPRSA-N
XLogP2.18
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide (CID 164630356) is 2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide is C[C@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1c1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide?
The InChIKey is KJIUGBFVGGEFFG-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H14F6N6O/c1-7-8(21-12(27)14(18,19)20)3-2-6-25(7)10-5-4-9-22-23-11(13(15,16)17)26(9)24-10/h4-5,7-8H,2-3,6H2,1H3,(H,21,27)/t7-,8-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide?
2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide has a molecular weight of 396.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 164630356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).