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

C18H20F3N3O3 — CID 95226779

IUPAC(2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)[C@@H]3COCCO3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H20F3N3O3/c1-11-7-12(2)24(23-11)14-4-3-13(15(8-14)18(19,20)21)9-22-17(25)16-10-26-5-6-27-16/h3-4,7-8,16H,5-6,9-10H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyNNBWRBKGFANLQU-INIZCTEOSA-N
MW383.37 g/mol
LogP2.54
Rot. Bonds4

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

(2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide (PubChem CID 95226779) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is (2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
PubChem CID95226779
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name(2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)[C@@H]3COCCO3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H20F3N3O3/c1-11-7-12(2)24(23-11)14-4-3-13(15(8-14)18(19,20)21)9-22-17(25)16-10-26-5-6-27-16/h3-4,7-8,16H,5-6,9-10H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyNNBWRBKGFANLQU-INIZCTEOSA-N
XLogP2.54
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide (CID 95226779) is (2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide is Cc1cc(C)n(-c2ccc(CNC(=O)[C@@H]3COCCO3)c(C(F)(F)F)c2)n1.
What is the InChIKey of (2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is NNBWRBKGFANLQU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-11-7-12(2)24(23-11)14-4-3-13(15(8-14)18(19,20)21)9-22-17(25)16-10-26-5-6-27-16/h3-4,7-8,16H,5-6,9-10H2,1-2H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide?
(2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 383.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 95226779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).