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

C18H22F3N3O4S — CID 72548855

IUPAC4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N3O4S/c1-12-17(13(2)23(3)22-12)29(25,26)24-10-8-15(9-11-24)27-14-4-6-16(7-5-14)28-18(19,20)21/h4-7,15H,8-11H2,1-3H3
InChIKeyHRJWLVQPOCRWBC-UHFFFAOYSA-N
MW433.45 g/mol
LogP3.17
Rot. Bonds5

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

4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72548855) has the molecular formula C18H22F3N3O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is 4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72548855
Molecular FormulaC18H22F3N3O4S
Molecular Weight433.45 g/mol
Exact Mass433.13
IUPAC Name4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N3O4S/c1-12-17(13(2)23(3)22-12)29(25,26)24-10-8-15(9-11-24)27-14-4-6-16(7-5-14)28-18(19,20)21/h4-7,15H,8-11H2,1-3H3
InChIKeyHRJWLVQPOCRWBC-UHFFFAOYSA-N
XLogP3.17
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-((3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl)-4-(2-fluorophenoxy)piperidine
CID 46981204
4-Phenoxy-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72549319
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
4-(2,4-Dichlorophenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72549100
4-(4-Bromo-2-fluorophenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72549101
4-(4-Chloro-2-fluorophenoxy)-1-(trimethyl-1H-pyrazole-4-sulfonyl)piperidine
CID 72549550
4-[4-Chloro-2-(trifluoromethyl)phenoxy]-1-(trimethyl-1H-pyrazole-4-sulfonyl)piperidine
CID 72550006
4-(4-Chloro-2,6-difluorophenoxy)-1-(trimethyl-1H-pyrazole-4-sulfonyl)piperidine
CID 72550222
4-(4-Chloro-2-methoxyphenoxy)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550887
1-((1-((4-ethoxyphenyl)sulfonyl)-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 16029763

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72548855) is 4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is HRJWLVQPOCRWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O4S/c1-12-17(13(2)23(3)22-12)29(25,26)24-10-8-15(9-11-24)27-14-4-6-16(7-5-14)28-18(19,20)21/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 433.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethoxy)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72548855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).