N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide

C12H17F3N4O2S — CID 94063930

IUPACN-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCCCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O2S/c1-22(20,21)17-8-9-4-2-3-7-19(9)11-16-6-5-10(18-11)12(13,14)15/h5-6,9,17H,2-4,7-8H2,1H3/t9-/m0/s1
InChIKeyQAFZXYDKTPAAEN-VIFPVBQESA-N
MW338.36 g/mol
LogP1.40
Rot. Bonds4

About N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide

N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide (PubChem CID 94063930) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide
PubChem CID94063930
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC NameN-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CCCCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N4O2S/c1-22(20,21)17-8-9-4-2-3-7-19(9)11-16-6-5-10(18-11)12(13,14)15/h5-6,9,17H,2-4,7-8H2,1H3/t9-/m0/s1
InChIKeyQAFZXYDKTPAAEN-VIFPVBQESA-N
XLogP1.40
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide (CID 94063930) is N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1CCCCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide?
The InChIKey is QAFZXYDKTPAAEN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c1-22(20,21)17-8-9-4-2-3-7-19(9)11-16-6-5-10(18-11)12(13,14)15/h5-6,9,17H,2-4,7-8H2,1H3/t9-/m0/s1.
What are the key properties of N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide?
N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide has a molecular weight of 338.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 94063930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).