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

C19H26F3NO4S — CID 158955495

IUPAC1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine
SMILESCS(=O)(=O)C[C@@H](c1ccc(CNCC2COCC(C3CC3)O2)cc1)C(F)(F)F
InChIInChI=1S/C19H26F3NO4S/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/t16?,17-,18?/m0/s1
InChIKeyJLYKDZDJCSDROM-ADKAHSJRSA-N
MW421.48 g/mol
LogP2.66
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

1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine (PubChem CID 158955495) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 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.

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
PubChem CID158955495
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Name1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine
SMILESCS(=O)(=O)C[C@@H](c1ccc(CNCC2COCC(C3CC3)O2)cc1)C(F)(F)F
InChIInChI=1S/C19H26F3NO4S/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/t16?,17-,18?/m0/s1
InChIKeyJLYKDZDJCSDROM-ADKAHSJRSA-N
XLogP2.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
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 (CID 158955495) is 1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine.
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?
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 is CS(=O)(=O)C[C@@H](c1ccc(CNCC2COCC(C3CC3)O2)cc1)C(F)(F)F.
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?
The InChIKey is JLYKDZDJCSDROM-ADKAHSJRSA-N. The full InChI is InChI=1S/C19H26F3NO4S/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/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?
1-(6-cyclopropyl-1,4-dioxan-2-yl)-N-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine has a molecular weight of 421.48 g/mol, XLogP of 2.66, 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 is sourced from PubChem (CID 158955495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).