2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide

C18H20F3N3O3S — CID 140596113

IUPAC2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccnn1CC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F3N3O3S/c19-18(20,21)13-2-1-3-15(10-13)28(26,27)14-6-4-12(5-7-14)11-24-16(17(22)25)8-9-23-24/h1-3,8-10,12,14H,4-7,11H2,(H2,22,25)
InChIKeyRHPXNXNKUNFQLI-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.03
Rot. Bonds5

About 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide

2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide (PubChem CID 140596113) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide
PubChem CID140596113
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccnn1CC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F3N3O3S/c19-18(20,21)13-2-1-3-15(10-13)28(26,27)14-6-4-12(5-7-14)11-24-16(17(22)25)8-9-23-24/h1-3,8-10,12,14H,4-7,11H2,(H2,22,25)
InChIKeyRHPXNXNKUNFQLI-UHFFFAOYSA-N
XLogP3.03
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 88932704
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350
[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methanamine
CID 67054689
5-(trifluoromethyl)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]-1H-pyrazole-3-carboxamide
CID 88932939
2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748449
1-(3-methoxycyclobutyl)sulfonyl-3-(trifluoromethyl)benzene
CID 67054918
2-[3-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-amine
CID 64644682
N-ethyl-3-[3-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-amine
CID 64722840
4-(4-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90592055
1-(piperidin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 119929378
6-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 88933082
[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide (CID 140596113) is 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide is NC(=O)c1ccnn1CC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
The InChIKey is RHPXNXNKUNFQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c19-18(20,21)13-2-1-3-15(10-13)28(26,27)14-6-4-12(5-7-14)11-24-16(17(22)25)8-9-23-24/h1-3,8-10,12,14H,4-7,11H2,(H2,22,25).
What are the key properties of 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide?
2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 140596113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).