4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C18H22F3N3O3S — CID 72549099

IUPAC4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N3O3S/c1-12-17(13(2)23(3)22-12)28(25,26)24-10-8-16(9-11-24)27-15-6-4-14(5-7-15)18(19,20)21/h4-7,16H,8-11H2,1-3H3
InChIKeyFJCGDZPNKMJHTF-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.29
Rot. Bonds4

About 4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72549099) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72549099
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC Name4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N3O3S/c1-12-17(13(2)23(3)22-12)28(25,26)24-10-8-16(9-11-24)27-15-6-4-14(5-7-15)18(19,20)21/h4-7,16H,8-11H2,1-3H3
InChIKeyFJCGDZPNKMJHTF-UHFFFAOYSA-N
XLogP3.29
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10787761
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 138597310
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597333
4-Phenoxy-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72549319
N-[2-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 3788341
N-[2-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide
CID 4594181
N-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide
CID 24793123
{4-(4-methoxybenzyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4-piperidinyl}methanol
CID 16188536
4-(4-Chloro-2-methoxybenzyl)-4-fluoro-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72547672
4-(4-Methylphenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72548856
4-(4-Chlorophenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72548857
1-[(5-Chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methylphenoxy)piperidine
CID 72549098

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72549099) is 4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is FJCGDZPNKMJHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-12-17(13(2)23(3)22-12)28(25,26)24-10-8-16(9-11-24)27-15-6-4-14(5-7-15)18(19,20)21/h4-7,16H,8-11H2,1-3H3.
What are the key properties of 4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 417.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72549099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).