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

C20H21F6N3O3S — CID 88932978

IUPACN-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC(N(CC(F)(F)F)C(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C20H21F6N3O3S/c1-18(33(31,32)15-4-2-3-13(11-15)20(24,25)26)8-5-14(6-9-18)29(12-19(21,22)23)17(30)16-7-10-27-28-16/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,27,28)
InChIKeyRCZVMRZTOBQRQF-UHFFFAOYSA-N
MW497.46 g/mol
LogP4.61
Rot. Bonds5

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

N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (PubChem CID 88932978) has the molecular formula C20H21F6N3O3S and a molecular weight of 497.46 g/mol. Its IUPAC name is N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
PubChem CID88932978
Molecular FormulaC20H21F6N3O3S
Molecular Weight497.46 g/mol
Exact Mass497.12
IUPAC NameN-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC(N(CC(F)(F)F)C(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C20H21F6N3O3S/c1-18(33(31,32)15-4-2-3-13(11-15)20(24,25)26)8-5-14(6-9-18)29(12-19(21,22)23)17(30)16-7-10-27-28-16/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,27,28)
InChIKeyRCZVMRZTOBQRQF-UHFFFAOYSA-N
XLogP4.61
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (CID 88932978) is N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC(N(CC(F)(F)F)C(=O)c2ccn[nH]2)CC1.
What is the InChIKey of N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is RCZVMRZTOBQRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O3S/c1-18(33(31,32)15-4-2-3-13(11-15)20(24,25)26)8-5-14(6-9-18)29(12-19(21,22)23)17(30)16-7-10-27-28-16/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,27,28).
What are the key properties of N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 497.46 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 88932978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).