N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide

C20H28F4N2O3S — CID 140596145

IUPACN-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide
SMILESCN(C(=O)CNC1CCC(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1)C(C)(C)C
InChIInChI=1S/C20H28F4N2O3S/c1-19(2,3)26(4)18(27)12-25-13-5-7-14(8-6-13)30(28,29)15-9-10-17(21)16(11-15)20(22,23)24/h9-11,13-14,25H,5-8,12H2,1-4H3
InChIKeyLQUZLLKWOCFDHT-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.78
Rot. Bonds5

About N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide

N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide (PubChem CID 140596145) has the molecular formula C20H28F4N2O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide
PubChem CID140596145
Molecular FormulaC20H28F4N2O3S
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide
SMILESCN(C(=O)CNC1CCC(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1)C(C)(C)C
InChIInChI=1S/C20H28F4N2O3S/c1-19(2,3)26(4)18(27)12-25-13-5-7-14(8-6-13)30(28,29)15-9-10-17(21)16(11-15)20(22,23)24/h9-11,13-14,25H,5-8,12H2,1-4H3
InChIKeyLQUZLLKWOCFDHT-UHFFFAOYSA-N
XLogP3.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide 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 N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide?
The IUPAC name of N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide (CID 140596145) is N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide?
The canonical SMILES for N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide is CN(C(=O)CNC1CCC(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide?
The InChIKey is LQUZLLKWOCFDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4N2O3S/c1-19(2,3)26(4)18(27)12-25-13-5-7-14(8-6-13)30(28,29)15-9-10-17(21)16(11-15)20(22,23)24/h9-11,13-14,25H,5-8,12H2,1-4H3.
What are the key properties of N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide?
N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide has a molecular weight of 452.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]-N-methylacetamide is sourced from PubChem (CID 140596145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).