(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide

C12H16F3N3O3 — CID 136586285

IUPAC(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide
SMILESCc1c(C(F)(F)F)nn(C)c1NC(=O)[C@H]1OCCO[C@H]1C
InChIInChI=1S/C12H16F3N3O3/c1-6-9(12(13,14)15)17-18(3)10(6)16-11(19)8-7(2)20-4-5-21-8/h7-8H,4-5H2,1-3H3,(H,16,19)/t7-,8-/m0/s1
InChIKeyAQLWPYPRVUOEPJ-YUMQZZPRSA-N
MW307.27 g/mol
LogP1.49
Rot. Bonds2

About (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide

(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide (PubChem CID 136586285) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide
PubChem CID136586285
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide
SMILESCc1c(C(F)(F)F)nn(C)c1NC(=O)[C@H]1OCCO[C@H]1C
InChIInChI=1S/C12H16F3N3O3/c1-6-9(12(13,14)15)17-18(3)10(6)16-11(19)8-7(2)20-4-5-21-8/h7-8H,4-5H2,1-3H3,(H,16,19)/t7-,8-/m0/s1
InChIKeyAQLWPYPRVUOEPJ-YUMQZZPRSA-N
XLogP1.49
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide
CID 128987788
N-[2,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]-2-methoxyacetamide
CID 136531491
N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dioxane-2-carboxamide
CID 138008990
(2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide
CID 138017659
N-(2,5-dimethylpyrazol-3-yl)-1,4-dioxane-2-carboxamide
CID 47178760
3-(4-methylpentan-2-yloxy)-N-(2,4,5-trimethylpyrazol-3-yl)propanamide
CID 71856804
N-(4-amino-1,3-dimethylpyrazol-5-yl)-1,4-dioxane-2-carboxamide
CID 80360585
3-[(2S)-4-methylpentan-2-yl]oxy-N-(2,4,5-trimethylpyrazol-3-yl)propanamide
CID 97051211
3-[(2R)-4-methylpentan-2-yl]oxy-N-(2,4,5-trimethylpyrazol-3-yl)propanamide
CID 97051212
N-(4,5-dimethyl-1H-pyrazol-3-yl)-1,4-dioxane-2-carboxamide
CID 115610223

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide (CID 136586285) is (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide is Cc1c(C(F)(F)F)nn(C)c1NC(=O)[C@H]1OCCO[C@H]1C.
What is the InChIKey of (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide?
The InChIKey is AQLWPYPRVUOEPJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-6-9(12(13,14)15)17-18(3)10(6)16-11(19)8-7(2)20-4-5-21-8/h7-8H,4-5H2,1-3H3,(H,16,19)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide?
(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide has a molecular weight of 307.27 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-methyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 136586285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).