1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride

C19H27ClF3NO4S — CID 158955494

IUPAC1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride
SMILESCS(=O)(=O)C[C@@H](c1ccc(CNCC2COCC(C3CC3)O2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C19H26F3NO4S.ClH/c1-28(24,25)12-17(19(20,21)22)14-4-2-13(3-5-14)8-23-9-16-10-26-11-18(27-16)15-6-7-15;/h2-5,15-18,23H,6-12H2,1H3;1H/t16?,17-,18?;/m0./s1
InChIKeyCTSNAMVQYIDCPJ-IZIYLCLRSA-N
MW457.94 g/mol
LogP3.08
Rot. Bonds8

About 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride

1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride (PubChem CID 158955494) has the molecular formula C19H27ClF3NO4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride
PubChem CID158955494
Molecular FormulaC19H27ClF3NO4S
Molecular Weight457.94 g/mol
Exact Mass457.13
IUPAC Name1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride
SMILESCS(=O)(=O)C[C@@H](c1ccc(CNCC2COCC(C3CC3)O2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C19H26F3NO4S.ClH/c1-28(24,25)12-17(19(20,21)22)14-4-2-13(3-5-14)8-23-9-16-10-26-11-18(27-16)15-6-7-15;/h2-5,15-18,23H,6-12H2,1H3;1H/t16?,17-,18?;/m0./s1
InChIKeyCTSNAMVQYIDCPJ-IZIYLCLRSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride with MolForge

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Related Compounds

N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
CID 90142373
N-[(1S)-2,2,2-trifluoro-1-[4-[(oxan-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118417113
N-[1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
CID 123165504
1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride
CID 157220059
1-(oxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine
CID 157220060
1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine
CID 158955495
(2R,5S)-2-(methylsulfonylmethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]morpholine
CID 169321219
N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-1-(6-phenyl-1,4-dioxan-2-yl)methanamine;hydrochloride
CID 160008874
N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-1-(5-phenyl-1,4-dioxan-2-yl)methanamine;hydrochloride
CID 160262935

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride?
The IUPAC name of 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride (CID 158955494) is 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride is CS(=O)(=O)C[C@@H](c1ccc(CNCC2COCC(C3CC3)O2)cc1)C(F)(F)F.Cl.
What is the InChIKey of 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride?
The InChIKey is CTSNAMVQYIDCPJ-IZIYLCLRSA-N. The full InChI is InChI=1S/C19H26F3NO4S.ClH/c1-28(24,25)12-17(19(20,21)22)14-4-2-13(3-5-14)8-23-9-16-10-26-11-18(27-16)15-6-7-15;/h2-5,15-18,23H,6-12H2,1H3;1H/t16?,17-,18?;/m0./s1.
What are the key properties of 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride?
1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride has a molecular weight of 457.94 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 158955494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).