1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide

C12H17F3N4O3S — CID 174326044

IUPAC1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
SMILESCOC[C@@H]1CN(c2cccnn2)CC[C@@H]1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N4O3S/c1-22-8-9-7-19(11-3-2-5-16-17-11)6-4-10(9)18-23(20,21)12(13,14)15/h2-3,5,9-10,18H,4,6-8H2,1H3/t9-,10-/m0/s1
InChIKeyDLAIBIHQLZBRBN-UWVGGRQHSA-N
MW354.35 g/mol
LogP0.76
Rot. Bonds5

About 1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide

1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide (PubChem CID 174326044) has the molecular formula C12H17F3N4O3S and a molecular weight of 354.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
PubChem CID174326044
Molecular FormulaC12H17F3N4O3S
Molecular Weight354.35 g/mol
Exact Mass354.10
IUPAC Name1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
SMILESCOC[C@@H]1CN(c2cccnn2)CC[C@@H]1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N4O3S/c1-22-8-9-7-19(11-3-2-5-16-17-11)6-4-10(9)18-23(20,21)12(13,14)15/h2-3,5,9-10,18H,4,6-8H2,1H3/t9-,10-/m0/s1
InChIKeyDLAIBIHQLZBRBN-UWVGGRQHSA-N
XLogP0.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide (CID 174326044) is 1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide is COC[C@@H]1CN(c2cccnn2)CC[C@@H]1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
The InChIKey is DLAIBIHQLZBRBN-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H17F3N4O3S/c1-22-8-9-7-19(11-3-2-5-16-17-11)6-4-10(9)18-23(20,21)12(13,14)15/h2-3,5,9-10,18H,4,6-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide?
1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide has a molecular weight of 354.35 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(3R,4S)-3-(methoxymethyl)-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 174326044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).