1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine

C22H23F6NO5S — CID 3688878

IUPAC1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine
SMILESCOc1ccccc1C1CCN(S(=O)(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)CC1
InChIInChI=1S/C22H23F6NO5S/c1-32-18-5-3-2-4-17(18)15-8-10-29(11-9-15)35(30,31)20-12-16(33-13-21(23,24)25)6-7-19(20)34-14-22(26,27)28/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeyYIWBYCPARHAVIY-UHFFFAOYSA-N
MW527.48 g/mol
LogP5.15
Rot. Bonds8

About 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine

1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine (PubChem CID 3688878) has the molecular formula C22H23F6NO5S and a molecular weight of 527.48 g/mol. Its IUPAC name is 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine.

Molecular Properties

Compound Name1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine
PubChem CID3688878
Molecular FormulaC22H23F6NO5S
Molecular Weight527.48 g/mol
Exact Mass527.12
IUPAC Name1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine
SMILESCOc1ccccc1C1CCN(S(=O)(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)CC1
InChIInChI=1S/C22H23F6NO5S/c1-32-18-5-3-2-4-17(18)15-8-10-29(11-9-15)35(30,31)20-12-16(33-13-21(23,24)25)6-7-19(20)34-14-22(26,27)28/h2-7,12,15H,8-11,13-14H2,1H3
InChIKeyYIWBYCPARHAVIY-UHFFFAOYSA-N
XLogP5.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate
CID 3732407
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 84563257
4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylic acid
CID 141155636
(2S)-1-[1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-5-chloro-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 59867899
(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(2-methoxyphenyl)pyrrolidine
CID 96507301
(3S)-3-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine
CID 95632946
(2S,4R)-1-[1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-5-chloro-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867949
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
N-(cyclohexylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 141068066
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-5-ethyl-1,3,4-thiadiazole
CID 30864220
1-(2,5-dimethoxyphenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 2982195
[4-(2-methoxyphenyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 170306056

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine?
The IUPAC name of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine (CID 3688878) is 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine.
What is the SMILES notation for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine?
The canonical SMILES for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine is COc1ccccc1C1CCN(S(=O)(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)CC1.
What is the InChIKey of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine?
The InChIKey is YIWBYCPARHAVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO5S/c1-32-18-5-3-2-4-17(18)15-8-10-29(11-9-15)35(30,31)20-12-16(33-13-21(23,24)25)6-7-19(20)34-14-22(26,27)28/h2-7,12,15H,8-11,13-14H2,1H3.
What are the key properties of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine?
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine has a molecular weight of 527.48 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine is sourced from PubChem (CID 3688878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).