(2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide

C14H16F3NO4 — CID 94160529

IUPAC(2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)[C@@H]1COCCO1
InChIInChI=1S/C14H16F3NO4/c1-18(13(19)12-9-20-6-7-21-12)8-10-4-2-3-5-11(10)22-14(15,16)17/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyDDAOOTWLGVLJHH-LBPRGKRZSA-N
MW319.28 g/mol
LogP1.96
Rot. Bonds4

About (2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide

(2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide (PubChem CID 94160529) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is (2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide
PubChem CID94160529
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name(2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)[C@@H]1COCCO1
InChIInChI=1S/C14H16F3NO4/c1-18(13(19)12-9-20-6-7-21-12)8-10-4-2-3-5-11(10)22-14(15,16)17/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyDDAOOTWLGVLJHH-LBPRGKRZSA-N
XLogP1.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 38274296
(3R)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 124685958
N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 134047532
3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119278533
4-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119278553
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 119278536
cis-(1S,3R)-3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 124685973
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119278535
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 119278540
1-(4-chlorophenyl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclopropane-1-carboxamide
CID 55549481
7-fluoro-N-methyl-2-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 47021219
N-methyl-2-(4-methylphenyl)-2-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 47021295

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide (CID 94160529) is (2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide is CN(Cc1ccccc1OC(F)(F)F)C(=O)[C@@H]1COCCO1.
What is the InChIKey of (2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is DDAOOTWLGVLJHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-18(13(19)12-9-20-6-7-21-12)8-10-4-2-3-5-11(10)22-14(15,16)17/h2-5,12H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide?
(2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 319.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 94160529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).