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

C20H21F6N3O3S — CID 88932889

IUPACN-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide
SMILESO=C(c1ccn[nH]1)N(CC(F)(F)F)C1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F6N3O3S/c21-19(22,23)12-29(18(30)17-8-9-27-28-17)15-6-4-13(5-7-15)11-33(31,32)16-3-1-2-14(10-16)20(24,25)26/h1-3,8-10,13,15H,4-7,11-12H2,(H,27,28)
InChIKeyJZYYHSUEJMERBB-UHFFFAOYSA-N
MW497.46 g/mol
LogP4.47
Rot. Bonds6

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

N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide (PubChem CID 88932889) has the molecular formula C20H21F6N3O3S and a molecular weight of 497.46 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide
PubChem CID88932889
Molecular FormulaC20H21F6N3O3S
Molecular Weight497.46 g/mol
Exact Mass497.12
IUPAC NameN-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide
SMILESO=C(c1ccn[nH]1)N(CC(F)(F)F)C1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F6N3O3S/c21-19(22,23)12-29(18(30)17-8-9-27-28-17)15-6-4-13(5-7-15)11-33(31,32)16-3-1-2-14(10-16)20(24,25)26/h1-3,8-10,13,15H,4-7,11-12H2,(H,27,28)
InChIKeyJZYYHSUEJMERBB-UHFFFAOYSA-N
XLogP4.47
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide (CID 88932889) is N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide is O=C(c1ccn[nH]1)N(CC(F)(F)F)C1CCC(CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide?
The InChIKey is JZYYHSUEJMERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O3S/c21-19(22,23)12-29(18(30)17-8-9-27-28-17)15-6-4-13(5-7-15)11-33(31,32)16-3-1-2-14(10-16)20(24,25)26/h1-3,8-10,13,15H,4-7,11-12H2,(H,27,28).
What are the key properties of N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide?
N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide has a molecular weight of 497.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 88932889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).