(2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide

C16H21F3N2O3 — CID 95318609

IUPAC(2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide
SMILESCN(C)c1ccc(CN(CC(F)(F)F)C(=O)[C@H]2COCCO2)cc1
InChIInChI=1S/C16H21F3N2O3/c1-20(2)13-5-3-12(4-6-13)9-21(11-16(17,18)19)15(22)14-10-23-7-8-24-14/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyJKWXVPRPCKTMRK-CQSZACIVSA-N
MW346.35 g/mol
LogP2.06
Rot. Bonds5

About (2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide

(2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide (PubChem CID 95318609) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is (2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide
PubChem CID95318609
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name(2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide
SMILESCN(C)c1ccc(CN(CC(F)(F)F)C(=O)[C@H]2COCCO2)cc1
InChIInChI=1S/C16H21F3N2O3/c1-20(2)13-5-3-12(4-6-13)9-21(11-16(17,18)19)15(22)14-10-23-7-8-24-14/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyJKWXVPRPCKTMRK-CQSZACIVSA-N
XLogP2.06
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide (CID 95318609) is (2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide is CN(C)c1ccc(CN(CC(F)(F)F)C(=O)[C@H]2COCCO2)cc1.
What is the InChIKey of (2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide?
The InChIKey is JKWXVPRPCKTMRK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-20(2)13-5-3-12(4-6-13)9-21(11-16(17,18)19)15(22)14-10-23-7-8-24-14/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide?
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide has a molecular weight of 346.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 95318609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).