4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C18H21ClF3N3O3S — CID 72550006

IUPAC4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H21ClF3N3O3S/c1-11-17(12(2)24(3)23-11)29(26,27)25-8-6-14(7-9-25)28-16-5-4-13(19)10-15(16)18(20,21)22/h4-5,10,14H,6-9H2,1-3H3
InChIKeyFKPHYHMWXCZHQK-UHFFFAOYSA-N
MW451.90 g/mol
LogP3.94
Rot. Bonds4

About 4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72550006) has the molecular formula C18H21ClF3N3O3S and a molecular weight of 451.90 g/mol. Its IUPAC name is 4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72550006
Molecular FormulaC18H21ClF3N3O3S
Molecular Weight451.90 g/mol
Exact Mass451.09
IUPAC Name4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H21ClF3N3O3S/c1-11-17(12(2)24(3)23-11)29(26,27)25-8-6-14(7-9-25)28-16-5-4-13(19)10-15(16)18(20,21)22/h4-5,10,14H,6-9H2,1-3H3
InChIKeyFKPHYHMWXCZHQK-UHFFFAOYSA-N
XLogP3.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72550006) is 4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is FKPHYHMWXCZHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O3S/c1-11-17(12(2)24(3)23-11)29(26,27)25-8-6-14(7-9-25)28-16-5-4-13(19)10-15(16)18(20,21)22/h4-5,10,14H,6-9H2,1-3H3.
What are the key properties of 4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 451.90 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(trifluoromethyl)phenoxy]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72550006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).