N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide

C20H21F6N3O3S — CID 88932979

IUPACN-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC(C(NC(=O)c2ccn[nH]2)C(F)(F)F)CC1
InChIInChI=1S/C20H21F6N3O3S/c1-18(33(31,32)14-4-2-3-13(11-14)19(21,22)23)8-5-12(6-9-18)16(20(24,25)26)28-17(30)15-7-10-27-29-15/h2-4,7,10-12,16H,5-6,8-9H2,1H3,(H,27,29)(H,28,30)
InChIKeyKRKOQJLSBYYPBB-UHFFFAOYSA-N
MW497.46 g/mol
LogP4.51
Rot. Bonds5

About N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide

N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 88932979) has the molecular formula C20H21F6N3O3S and a molecular weight of 497.46 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID88932979
Molecular FormulaC20H21F6N3O3S
Molecular Weight497.46 g/mol
Exact Mass497.12
IUPAC NameN-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC(C(NC(=O)c2ccn[nH]2)C(F)(F)F)CC1
InChIInChI=1S/C20H21F6N3O3S/c1-18(33(31,32)14-4-2-3-13(11-14)19(21,22)23)8-5-12(6-9-18)16(20(24,25)26)28-17(30)15-7-10-27-29-15/h2-4,7,10-12,16H,5-6,8-9H2,1H3,(H,27,29)(H,28,30)
InChIKeyKRKOQJLSBYYPBB-UHFFFAOYSA-N
XLogP4.51
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-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 N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide (CID 88932979) is N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC(C(NC(=O)c2ccn[nH]2)C(F)(F)F)CC1.
What is the InChIKey of N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is KRKOQJLSBYYPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O3S/c1-18(33(31,32)14-4-2-3-13(11-14)19(21,22)23)8-5-12(6-9-18)16(20(24,25)26)28-17(30)15-7-10-27-29-15/h2-4,7,10-12,16H,5-6,8-9H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide?
N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 497.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 88932979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).